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PUBCHEM-ZINC04878123

 MMsINC code: MMs03181120
Type: Neutral
Formula: C12H11N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1cc(c2c1NC=NC2=O)C#N
InChI:   InChI=1/C12H11N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-18H,3H2,(H,14,15,20)/q-1/t6-,8+,9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.243 g/mol  logS: -0.72326  SlogP: -0.901016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703389  Sterimol/B1: 2.99234  Sterimol/B2: 3.53655  Sterimol/B3: 4.11159
  Sterimol/B4: 6.58678  Sterimol/L: 12.7686 
 
 Surface and Volume Properties
  Accessible surface: 464.284  Positive charged surface: 267.777  Negative charged surface: 196.508  Volume: 241.375
  Hydrophobic surface: 159.127  Hydrophilic surface: 305.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.