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PUBCHEM-ZINC06025469

 MMsINC code: MMs03500453
Type: Neutral
Formula: C12H18N4O3
SMILES:   OCC(NC(=O)c1[nH]cnc1)C(=O)NC1CCCC1
InChI:   InChI=1/C12H18N4O3/c17-6-10(12(19)15-8-3-1-2-4-8)16-11(18)9-5-13-7-14-9/h5,7-8,10,17H,1-4,6H2,(H,13,14)(H,15,19)(H,16,18)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.301 g/mol  logS: -1.2141  SlogP: -0.4408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077896  Sterimol/B1: 2.56822  Sterimol/B2: 3.56345  Sterimol/B3: 4.3197
  Sterimol/B4: 4.88019  Sterimol/L: 15.5263 
 
 Surface and Volume Properties
  Accessible surface: 510.052  Positive charged surface: 383.301  Negative charged surface: 126.75  Volume: 250.625
  Hydrophobic surface: 347.577  Hydrophilic surface: 162.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.