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NCID-ZINC05648230

 MMsINC code: MMs02482816
Type: Neutral
Formula: C11H17N3O4
SMILES:   OC1C(O)C(N2C=CC(=NC2=O)NC)CC1CO
InChI:   InChI=1/C11H17N3O4/c1-12-8-2-3-14(11(18)13-8)7-4-6(5-15)9(16)10(7)17/h2-3,6-7,9-10,15-17H,4-5H2,1H3,(H,12,13,18)/t6-,7+,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.22115  SlogP: -1.3438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905134  Sterimol/B1: 3.0536  Sterimol/B2: 3.50462  Sterimol/B3: 3.80374
  Sterimol/B4: 4.64669  Sterimol/L: 15.4718 
 
 Surface and Volume Properties
  Accessible surface: 465.259  Positive charged surface: 362.961  Negative charged surface: 102.298  Volume: 230.625
  Hydrophobic surface: 261.394  Hydrophilic surface: 203.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.