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IBS-ZINC00501020

 MMsINC code: MMs01741218
Type: Neutral
Formula: C17H17N7+2
SMILES:   [NH2+]=C(Nc1nc(NC(=[NH2+])c2cccnc2)ccc1)c1cccnc1
InChI:   InChI=1/C17H15N7/c18-16(12-4-2-8-20-10-12)23-14-6-1-7-15(22-14)24-17(19)13-5-3-9-21-11-13/h1-11H,(H4,18,19,22,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.372 g/mol  logS: -2.5257  SlogP: -0.8928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044654  Sterimol/B1: 2.5369  Sterimol/B2: 2.93008  Sterimol/B3: 4.13945
  Sterimol/B4: 8.42296  Sterimol/L: 17.4138 
 
 Surface and Volume Properties
  Accessible surface: 587.448  Positive charged surface: 415.841  Negative charged surface: 171.606  Volume: 308.5
  Hydrophobic surface: 415.072  Hydrophilic surface: 172.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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


MMs01741219
IBS-ZINC00501020