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PUBCHEM-ZINC06425426

 MMsINC code: MMs03724945
Type: Neutral
Formula: C11H17N3O4
SMILES:   O1C(CN)C(O)CC1N1C=C(CC)C(=O)NC1=O
InChI:   InChI=1/C11H17N3O4/c1-2-6-5-14(11(17)13-10(6)16)9-3-7(15)8(4-12)18-9/h5,7-9,15H,2-4,12H2,1H3,(H,13,16,17)/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.70203  SlogP: -0.7333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134805  Sterimol/B1: 2.60874  Sterimol/B2: 3.3403  Sterimol/B3: 5.11303
  Sterimol/B4: 5.34532  Sterimol/L: 13.523 
 
 Surface and Volume Properties
  Accessible surface: 467.957  Positive charged surface: 337.038  Negative charged surface: 130.919  Volume: 231.875
  Hydrophobic surface: 229.581  Hydrophilic surface: 238.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03724946
PUBCHEM-ZINC06425426