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NCID-ZINC05640633

 MMsINC code: MMs02481858
Type: Ionized
Formula: C13H11N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1cc(c2-c3n(ncn3)C=Nc12)C#N
InChI:   InChI=1/C13H11N6O4/c14-1-6-2-18(13-10(22)9(21)7(3-20)23-13)11-8(6)12-15-4-17-19(12)5-16-11/h2,4-5,7,9-10,13,20-21H,3H2/q-1/t7-,9+,10+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=74.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.269 g/mol  logS: -1.7553  SlogP: -0.715016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11098  Sterimol/B1: 4.43094  Sterimol/B2: 4.45682  Sterimol/B3: 4.62904
  Sterimol/B4: 6.39653  Sterimol/L: 15.0179 
 
 Surface and Volume Properties
  Accessible surface: 509.33  Positive charged surface: 305.054  Negative charged surface: 204.276  Volume: 261
  Hydrophobic surface: 194.2  Hydrophilic surface: 315.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02481857
NCID-ZINC05640633