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PUBCHEM-ZINC06521188

 MMsINC code: MMs03779592
Type: Neutral
Formula: C13H16N4O5
SMILES:   O1C(CO)C(n2nccc2)C(O)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C13H16N4O5/c1-7-5-16(13(21)15-11(7)20)12-10(19)9(8(6-18)22-12)17-4-2-3-14-17/h2-5,8-10,12,18-19H,6H2,1H3,(H,15,20,21)/t8-,9-,10+,12-/m1/s1

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Potential Energy
Epot(MMFF94)=59.0727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.294 g/mol  logS: -0.21553  SlogP: -0.9466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118023  Sterimol/B1: 2.93263  Sterimol/B2: 3.01438  Sterimol/B3: 4.46784
  Sterimol/B4: 7.14696  Sterimol/L: 13.7654 
 
 Surface and Volume Properties
  Accessible surface: 510.704  Positive charged surface: 329.379  Negative charged surface: 181.324  Volume: 262.875
  Hydrophobic surface: 293.006  Hydrophilic surface: 217.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.