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IFLAB-ZINC04059594

 MMsINC code: MMs02010149
Type: Neutral
Formula: C13H13N5O2
SMILES:   O=[N+]([O-])c1c(ncnc1N)N1CCc2c(C1)cccc2
InChI:   InChI=1/C13H13N5O2/c14-12-11(18(19)20)13(16-8-15-12)17-6-5-9-3-1-2-4-10(9)7-17/h1-4,8H,5-7H2,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.28 g/mol  logS: -3.30055  SlogP: 1.79607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152014  Sterimol/B1: 3.92975  Sterimol/B2: 4.06625  Sterimol/B3: 4.11395
  Sterimol/B4: 4.78239  Sterimol/L: 14.3719 
 
 Surface and Volume Properties
  Accessible surface: 471.19  Positive charged surface: 290.561  Negative charged surface: 180.629  Volume: 243.75
  Hydrophobic surface: 275.59  Hydrophilic surface: 195.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.