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PUBCHEM-ZINC06481964

 MMsINC code: MMs03758332
Type: Neutral
Formula: C11H17N3O4
SMILES:   OC1CC(N2C=C(NC)C(=O)NC2=O)CC1CO
InChI:   InChI=1/C11H17N3O4/c1-12-8-4-14(11(18)13-10(8)17)7-2-6(5-15)9(16)3-7/h4,6-7,9,12,15-16H,2-3,5H2,1H3,(H,13,17,18)/t6-,7-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.36318  SlogP: -1.2692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957163  Sterimol/B1: 3.20435  Sterimol/B2: 3.38551  Sterimol/B3: 3.72064
  Sterimol/B4: 3.9552  Sterimol/L: 15.0781 
 
 Surface and Volume Properties
  Accessible surface: 460.835  Positive charged surface: 360.961  Negative charged surface: 99.8745  Volume: 229
  Hydrophobic surface: 256.673  Hydrophilic surface: 204.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.