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PUBCHEM-ZINC05857180

 MMsINC code: MMs03420338
Type: Neutral
Formula: C12H14N4O4
SMILES:   O1C(CCC1n1c2NC=NC(=O)c2nc1)COC(=O)C
InChI:   InChI=1/C12H14N4O4/c1-7(17)19-4-8-2-3-9(20-8)16-6-15-10-11(16)13-5-14-12(10)18/h5-6,8-9H,2-4H2,1H3,(H,13,14,18)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.268 g/mol  logS: -2.04142  SlogP: 0.8133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070236  Sterimol/B1: 2.47588  Sterimol/B2: 2.69001  Sterimol/B3: 3.93803
  Sterimol/B4: 6.32881  Sterimol/L: 15.5809 
 
 Surface and Volume Properties
  Accessible surface: 497.514  Positive charged surface: 336.042  Negative charged surface: 161.472  Volume: 246.125
  Hydrophobic surface: 306.124  Hydrophilic surface: 191.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.