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CHEMBRIDGE-ZINC03912642

 MMsINC code: MMs00757675
Type: Neutral
Formula: C10H15N5O2
SMILES:   O=[N+]([O-])c1c(ncnc1N)N1CC(CCC1)C
InChI:   InChI=1/C10H15N5O2/c1-7-3-2-4-14(5-7)10-8(15(16)17)9(11)12-6-13-10/h6-7H,2-5H2,1H3,(H2,11,12,13)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.263 g/mol  logS: -2.3047  SlogP: 1.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210666  Sterimol/B1: 2.4963  Sterimol/B2: 3.47176  Sterimol/B3: 5.33157
  Sterimol/B4: 5.3927  Sterimol/L: 12.5444 
 
 Surface and Volume Properties
  Accessible surface: 436.114  Positive charged surface: 303.884  Negative charged surface: 132.23  Volume: 214.375
  Hydrophobic surface: 216.066  Hydrophilic surface: 220.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.