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CHEMBRIDGE-ZINC00539644

 MMsINC code: MMs00631618
Type: Neutral
Formula: C16H19N5+2
SMILES:   [nH+]1c2c([nH]c1NC(=[NH2+])NCCc1ccccc1)cccc2
InChI:   InChI=1/C16H17N5/c17-15(18-11-10-12-6-2-1-3-7-12)21-16-19-13-8-4-5-9-14(13)20-16/h1-9H,10-11H2,(H4,17,18,19,20,21)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.4695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.363 g/mol  logS: -4.43098  SlogP: 0.34127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034442  Sterimol/B1: 3.2926  Sterimol/B2: 3.29532  Sterimol/B3: 3.89467
  Sterimol/B4: 4.79592  Sterimol/L: 18.9998 
 
 Surface and Volume Properties
  Accessible surface: 564.931  Positive charged surface: 384.294  Negative charged surface: 180.637  Volume: 288.625
  Hydrophobic surface: 407.496  Hydrophilic surface: 157.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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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Ions/Tautomers related molecules


MMs00631619
CHEMBRIDGE-ZINC00539644