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ANALYTICONDISCOVERY-ZINC03839682

 MMsINC code: MMs00026719
Type: Neutral
Formula: C13H18N4O5
SMILES:   OC1C(NC(=O)C)C=C(CC1O)C(=O)NC(CC#N)C(=O)N
InChI:   InChI=1/C13H18N4O5/c1-6(18)16-9-4-7(5-10(19)11(9)20)13(22)17-8(2-3-14)12(15)21/h4,8-11,19-20H,2,5H2,1H3,(H2,15,21)(H,16,18)(H,17,22)/t8-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=48.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.31 g/mol  logS: -0.62198  SlogP: -2.57322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131548  Sterimol/B1: 2.10763  Sterimol/B2: 4.56144  Sterimol/B3: 4.77841
  Sterimol/B4: 7.40909  Sterimol/L: 14.506 
 
 Surface and Volume Properties
  Accessible surface: 546.187  Positive charged surface: 341.86  Negative charged surface: 204.327  Volume: 275
  Hydrophobic surface: 205.65  Hydrophilic surface: 340.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.