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ASINEX-ZINC04046668

 MMsINC code: MMs00298468
Type: Neutral
Formula: C10H16N4O3
SMILES:   OCCNc1cc(NCCN)ccc1[N+](=O)[O-]
InChI:   InChI=1/C10H16N4O3/c11-3-4-12-8-1-2-10(14(16)17)9(7-8)13-5-6-15/h1-2,7,12-13,15H,3-6,11H2

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Potential Energy
Epot(MMFF94)=84.1904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -1.25685  SlogP: 0.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024494  Sterimol/B1: 2.56555  Sterimol/B2: 2.94632  Sterimol/B3: 4.06113
  Sterimol/B4: 5.90739  Sterimol/L: 15.015 
 
 Surface and Volume Properties
  Accessible surface: 472.886  Positive charged surface: 324.54  Negative charged surface: 148.345  Volume: 222.125
  Hydrophobic surface: 250.143  Hydrophilic surface: 222.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00298469
ASINEX-ZINC04046668