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NCID-ZINC05022867

 MMsINC code: MMs02429075
Type: Neutral
Formula: C13H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2OC)C#N
InChI:   InChI=1/C13H14N4O5/c1-21-12-8-6(2-14)3-17(11(8)15-5-16-12)13-10(20)9(19)7(4-18)22-13/h3,5,7,9-10,13,18-20H,4H2,1H3/t7-,9+,10-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=105.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.278 g/mol  logS: -1.98587  SlogP: -0.981416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633108  Sterimol/B1: 2.94745  Sterimol/B2: 3.76801  Sterimol/B3: 5.18239
  Sterimol/B4: 5.24238  Sterimol/L: 14.2029 
 
 Surface and Volume Properties
  Accessible surface: 516.143  Positive charged surface: 386.45  Negative charged surface: 123.427  Volume: 262.625
  Hydrophobic surface: 230.092  Hydrophilic surface: 286.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.