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ENAMINE-ZINC05444460

 MMsINC code: MMs01613641
Type: Neutral
Formula: C9H13N5O2
SMILES:   O=[N+]([O-])c1cnc(nc1N1CCCCC1)N
InChI:   InChI=1/C9H13N5O2/c10-9-11-6-7(14(15)16)8(12-9)13-4-2-1-3-5-13/h6H,1-5H2,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.236 g/mol  logS: -2.39341  SlogP: 0.9573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163953  Sterimol/B1: 3.52858  Sterimol/B2: 3.70422  Sterimol/B3: 4.29736
  Sterimol/B4: 5.64128  Sterimol/L: 11.4244 
 
 Surface and Volume Properties
  Accessible surface: 410.447  Positive charged surface: 296.645  Negative charged surface: 113.802  Volume: 198
  Hydrophobic surface: 233.699  Hydrophilic surface: 176.748
 
 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.