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PUBCHEM-ZINC05974289

 MMsINC code: MMs03469950
Type: Ionized
Formula: C17H17N8O+
SMILES:   OC(C=1N=C2C(N=1)=CC(C=C2)=C(N)N)c1[nH]c2cc(ccc2n1)C(=[NH2+])
N
InChI:   InChI=1/C17H16N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6,13,26H,18-19H2,(H3,20,21)(H,23,25)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.378 g/mol  logS: -4.13862  SlogP: -1.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671221  Sterimol/B1: 2.52543  Sterimol/B2: 4.60028  Sterimol/B3: 4.94677
  Sterimol/B4: 5.17297  Sterimol/L: 18.4391 
 
 Surface and Volume Properties
  Accessible surface: 602.947  Positive charged surface: 399.391  Negative charged surface: 198.137  Volume: 315.875
  Hydrophobic surface: 248.691  Hydrophilic surface: 354.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03469947
PUBCHEM-ZINC05974289