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NCID-ZINC01701355

 MMsINC code: MMs02330940
Type: Neutral
Formula: C12H12N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1N=CNC2=O)C#N
InChI:   InChI=1/C12H12N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,(H,14,15,20)/t6-,8-,9+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.2117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.251 g/mol  logS: -0.65174  SlogP: -1.53002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080442  Sterimol/B1: 3.05052  Sterimol/B2: 4.11629  Sterimol/B3: 4.58353
  Sterimol/B4: 6.02048  Sterimol/L: 13.1347 
 
 Surface and Volume Properties
  Accessible surface: 487.777  Positive charged surface: 326.323  Negative charged surface: 161.454  Volume: 243.5
  Hydrophobic surface: 141.821  Hydrophilic surface: 345.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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.