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PUBCHEM-ZINC05891807

 MMsINC code: MMs03432014
Type: Neutral
Formula: C13H16N4O4
SMILES:   O1C(CO)C(n2ccnc2)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C13H16N4O4/c1-8-5-17(13(20)15-12(8)19)11-4-9(10(6-18)21-11)16-3-2-14-7-16/h2-3,5,7,9-11,18H,4,6H2,1H3,(H,15,19,20)/t9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=17.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.295 g/mol  logS: -0.78802  SlogP: 0.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129773  Sterimol/B1: 2.65778  Sterimol/B2: 3.0797  Sterimol/B3: 4.51529
  Sterimol/B4: 6.12772  Sterimol/L: 14.7487 
 
 Surface and Volume Properties
  Accessible surface: 498.837  Positive charged surface: 340.068  Negative charged surface: 158.769  Volume: 260.625
  Hydrophobic surface: 301.646  Hydrophilic surface: 197.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.