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IBS-ZINC04828677

 MMsINC code: MMs01899324
Type: Neutral
Formula: C14H13N5O2
SMILES:   O=C(NCC(=O)N\N=C\c1cccnc1)c1cccnc1
InChI:   InChI=1/C14H13N5O2/c20-13(19-18-8-11-3-1-5-15-7-11)10-17-14(21)12-4-2-6-16-9-12/h1-9H,10H2,(H,17,21)(H,19,20)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.291 g/mol  logS: -1.19444  SlogP: 0.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00182044  Sterimol/B1: 2.37418  Sterimol/B2: 2.37592  Sterimol/B3: 3.81318
  Sterimol/B4: 4.07043  Sterimol/L: 19.3313 
 
 Surface and Volume Properties
  Accessible surface: 538.559  Positive charged surface: 375.469  Negative charged surface: 163.089  Volume: 264
  Hydrophobic surface: 378.432  Hydrophilic surface: 160.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.