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ASINEX-ZINC04182338

 MMsINC code: MMs00315719
Type: Neutral
Formula: C13H10N4O4
SMILES:   OC(=O)C1N(CCC1)c1cc(C#N)c(cc1[N+](=O)[O-])C#N
InChI:   InChI=1/C13H10N4O4/c14-6-8-4-11(12(17(20)21)5-9(8)7-15)16-3-1-2-10(16)13(18)19/h4-5,10H,1-3H2,(H,18,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=146.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.247 g/mol  logS: -3.3526  SlogP: 1.39157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22401  Sterimol/B1: 4.05366  Sterimol/B2: 4.1102  Sterimol/B3: 4.20735
  Sterimol/B4: 6.2931  Sterimol/L: 12.8495 
 
 Surface and Volume Properties
  Accessible surface: 468.727  Positive charged surface: 243.318  Negative charged surface: 225.41  Volume: 244.375
  Hydrophobic surface: 180.063  Hydrophilic surface: 288.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00315720
ASINEX-ZINC04182338