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CHEMBRIDGE-ZINC03877837

 MMsINC code: MMs00755719
Type: Neutral
Formula: C10H15N3O2
SMILES:   O=[N+]([O-])c1ccccc1NCCCCN
InChI:   InChI=1/C10H15N3O2/c11-7-3-4-8-12-9-5-1-2-6-10(9)13(14)15/h1-2,5-6,12H,3-4,7-8,11H2

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Potential Energy
Epot(MMFF94)=51.0265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -2.06647  SlogP: 1.7456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021126  Sterimol/B1: 2.44844  Sterimol/B2: 2.52314  Sterimol/B3: 2.55543
  Sterimol/B4: 6.73628  Sterimol/L: 14.5998 
 
 Surface and Volume Properties
  Accessible surface: 442.562  Positive charged surface: 276.82  Negative charged surface: 165.742  Volume: 204.25
  Hydrophobic surface: 289.775  Hydrophilic surface: 152.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00755720
CHEMBRIDGE-ZINC03877837