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PUBCHEM-ZINC06521345

 MMsINC code: MMs03779741
Type: Neutral
Formula: C13H16N4O4
SMILES:   O1C(CO)C(n2nccc2)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C13H16N4O4/c1-8-6-16(13(20)15-12(8)19)11-5-9(10(7-18)21-11)17-4-2-3-14-17/h2-4,6,9-11,18H,5,7H2,1H3,(H,15,19,20)/t9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=21.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.295 g/mol  logS: -0.61984  SlogP: 0.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106079  Sterimol/B1: 2.85508  Sterimol/B2: 3.42174  Sterimol/B3: 4.3314
  Sterimol/B4: 6.33388  Sterimol/L: 14.9752 
 
 Surface and Volume Properties
  Accessible surface: 502.46  Positive charged surface: 330.418  Negative charged surface: 172.042  Volume: 259.5
  Hydrophobic surface: 314.117  Hydrophilic surface: 188.343
 
 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.