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ASINEX-ZINC04151235

 MMsINC code: MMs00311052
Type: Neutral
Formula: C9H11N5O3
SMILES:   O=C1Nc2cc(NCCN)c([N+](=O)[O-])cc2N1
InChI:   InChI=1/C9H11N5O3/c10-1-2-11-7-3-5-6(13-9(15)12-5)4-8(7)14(16)17/h3-4,11H,1-2,10H2,(H2,12,13,15)

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Potential Energy
Epot(MMFF94)=64.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.219 g/mol  logS: -1.8846  SlogP: 0.9228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169987  Sterimol/B1: 2.43413  Sterimol/B2: 2.52993  Sterimol/B3: 3.47395
  Sterimol/B4: 6.45501  Sterimol/L: 13.6646 
 
 Surface and Volume Properties
  Accessible surface: 430.34  Positive charged surface: 267.966  Negative charged surface: 162.374  Volume: 199.625
  Hydrophobic surface: 157.609  Hydrophilic surface: 272.731
 
 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


MMs00311053
ASINEX-ZINC04151235