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AURORAFEINCHEMIE-ZINC05120361

 MMsINC code: MMs00472364
Type: Ionized
Formula: C15H17N4O+
SMILES:   O=C(N\N=C\c1cc2c(nccc2)cc1)C1[NH2+]CCC1
InChI:   InChI=1/C15H16N4O/c20-15(14-4-2-8-17-14)19-18-10-11-5-6-13-12(9-11)3-1-7-16-13/h1,3,5-7,9-10,14,17H,2,4,8H2,(H,19,20)/p+1/b18-10+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.328 g/mol  logS: -2.65372  SlogP: 0.4107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258986  Sterimol/B1: 3.03596  Sterimol/B2: 3.29532  Sterimol/B3: 3.36502
  Sterimol/B4: 5.21003  Sterimol/L: 17.8309 
 
 Surface and Volume Properties
  Accessible surface: 523.031  Positive charged surface: 368.593  Negative charged surface: 149.521  Volume: 265.125
  Hydrophobic surface: 385.176  Hydrophilic surface: 137.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00472363
AURORAFEINCHEMIE-ZINC05120361