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CHEMBRIDGE-ZINC04093887

 MMsINC code: MMs00761485
Type: Neutral
Formula: C10H12N4O3
SMILES:   o1nc2c(n1)ccc([N+](=O)[O-])c2NC(CC)C
InChI:   InChI=1/C10H12N4O3/c1-3-6(2)11-10-8(14(15)16)5-4-7-9(10)13-17-12-7/h4-6,11H,3H2,1-2H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=154.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -3.28241  SlogP: 2.3414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125065  Sterimol/B1: 2.44907  Sterimol/B2: 3.79739  Sterimol/B3: 4.11124
  Sterimol/B4: 6.28755  Sterimol/L: 11.4111 
 
 Surface and Volume Properties
  Accessible surface: 404.55  Positive charged surface: 223.409  Negative charged surface: 181.141  Volume: 206.875
  Hydrophobic surface: 211.282  Hydrophilic surface: 193.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.