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PUBCHEM-ZINC05939690

 MMsINC code: MMs03453579
Type: Ionized
Formula: C16H17N6+
SMILES:   [NH2+]=C(N)c1cc2[nH]c(nc2cc1)CC1Nc2c(N1)cccc2
InChI:   InChI=1/C16H16N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7,14,19-20H,8H2,(H3,17,18)(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.354 g/mol  logS: -3.51675  SlogP: 0.43347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369619  Sterimol/B1: 2.34817  Sterimol/B2: 3.80449  Sterimol/B3: 4.19923
  Sterimol/B4: 4.43797  Sterimol/L: 17.98 
 
 Surface and Volume Properties
  Accessible surface: 555.009  Positive charged surface: 394.802  Negative charged surface: 160.207  Volume: 282.875
  Hydrophobic surface: 349.006  Hydrophilic surface: 206.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03453578
PUBCHEM-ZINC05939690