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PUBCHEM-ZINC05115422

 MMsINC code: MMs03203407
Type: Neutral
Formula: C10H17N5O2
SMILES:   O=[N+]([O-])c1n(cnc1)CCN1CCN(CC1)C
InChI:   InChI=1/C10H17N5O2/c1-12-2-4-13(5-3-12)6-7-14-9-11-8-10(14)15(16)17/h8-9H,2-7H2,1H3

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Potential Energy
Epot(MMFF94)=58.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.279 g/mol  logS: -0.92922  SlogP: 0.3051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681115  Sterimol/B1: 2.95886  Sterimol/B2: 3.59062  Sterimol/B3: 4.01071
  Sterimol/B4: 4.35721  Sterimol/L: 14.4233 
 
 Surface and Volume Properties
  Accessible surface: 453.189  Positive charged surface: 353.808  Negative charged surface: 99.3808  Volume: 224.625
  Hydrophobic surface: 358.369  Hydrophilic surface: 94.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03203408
PUBCHEM-ZINC05115422