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CHEMBRIDGE-ZINC04094831

 MMsINC code: MMs00761552
Type: Neutral
Formula: C14H11N5O4
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cc([N+](=O)[O-])ccc1O)C
InChI:   InChI=1/C14H11N5O4/c1-6-11-12(8-4-7(19(21)22)2-3-10(8)20)9(5-15)13(16)23-14(11)18-17-6/h2-4,12,20H,16H2,1H3,(H,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=76.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.273 g/mol  logS: -3.77642  SlogP: 1.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.474846  Sterimol/B1: 2.48523  Sterimol/B2: 4.8761  Sterimol/B3: 4.99635
  Sterimol/B4: 8.01343  Sterimol/L: 10.7794 
 
 Surface and Volume Properties
  Accessible surface: 490.89  Positive charged surface: 238.425  Negative charged surface: 252.465  Volume: 261.25
  Hydrophobic surface: 198.691  Hydrophilic surface: 292.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.