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CHEMBLOCK-ZINC01429954

 MMsINC code: MMs00523184
Type: Neutral
Formula: C13H12N6O3
SMILES:   O=C(NCc1[nH]c2c(n1)cccc2)Cn1nc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H12N6O3/c20-13(8-18-6-5-12(17-18)19(21)22)14-7-11-15-9-3-1-2-4-10(9)16-11/h1-6H,7-8H2,(H,14,20)(H,15,16)

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Potential Energy
Epot(MMFF94)=72.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.278 g/mol  logS: -3.00841  SlogP: 1.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384725  Sterimol/B1: 3.27166  Sterimol/B2: 3.38846  Sterimol/B3: 3.60041
  Sterimol/B4: 4.97701  Sterimol/L: 18.5752 
 
 Surface and Volume Properties
  Accessible surface: 550.511  Positive charged surface: 288.653  Negative charged surface: 261.858  Volume: 260.25
  Hydrophobic surface: 314.809  Hydrophilic surface: 235.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.