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NCID-ZINC01603752

 MMsINC code: MMs02256384
Type: Neutral
Formula: C10H11N3O4
SMILES:   O=C1NC(=O)N(C=C1C#N)C(C(C)C)C(O)=O
InChI:   InChI=1/C10H11N3O4/c1-5(2)7(9(15)16)13-4-6(3-11)8(14)12-10(13)17/h4-5,7H,1-2H3,(H,15,16)(H,12,14,17)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=16.8539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.215 g/mol  logS: -1.42061  SlogP: 0.054884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26533  Sterimol/B1: 2.16582  Sterimol/B2: 3.39435  Sterimol/B3: 4.96504
  Sterimol/B4: 5.89509  Sterimol/L: 11.2914 
 
 Surface and Volume Properties
  Accessible surface: 411.617  Positive charged surface: 229.517  Negative charged surface: 182.1  Volume: 205.125
  Hydrophobic surface: 111.585  Hydrophilic surface: 300.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02256385
NCID-ZINC01603752