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ASINEX-ZINC00291341

 MMsINC code: MMs00110767
Type: Neutral
Formula: C11H9N5O2
SMILES:   O=C1NC(=O)Nc2nc3cc(N)c(cc3nc12)C
InChI:   InChI=1/C11H9N5O2/c1-4-2-6-7(3-5(4)12)14-9-8(13-6)10(17)16-11(18)15-9/h2-3H,12H2,1H3,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=47.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.226 g/mol  logS: -1.58263  SlogP: 0.79572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00531972  Sterimol/B1: 2.10062  Sterimol/B2: 2.512  Sterimol/B3: 3.14062
  Sterimol/B4: 5.35222  Sterimol/L: 13.4661 
 
 Surface and Volume Properties
  Accessible surface: 418.573  Positive charged surface: 252.295  Negative charged surface: 166.277  Volume: 204.625
  Hydrophobic surface: 150.784  Hydrophilic surface: 267.789
 
 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.