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NCID-ZINC04900076

 MMsINC code: MMs02414707
Type: Neutral
Formula: C8H13N5O2
SMILES:   O=[N+]([O-])c1cnc(nc1NCCCC)N
InChI:   InChI=1/C8H13N5O2/c1-2-3-4-10-7-6(13(14)15)5-11-8(9)12-7/h5H,2-4H2,1H3,(H3,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-5.41458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.225 g/mol  logS: -2.55251  SlogP: 1.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231574  Sterimol/B1: 2.45713  Sterimol/B2: 2.4753  Sterimol/B3: 4.6792
  Sterimol/B4: 5.33185  Sterimol/L: 13.1207 
 
 Surface and Volume Properties
  Accessible surface: 428.047  Positive charged surface: 295.466  Negative charged surface: 132.582  Volume: 192.375
  Hydrophobic surface: 209.409  Hydrophilic surface: 218.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.