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PUBCHEM-ZINC02487390

 MMsINC code: MMs02889268
Type: Neutral
Formula: C8H12N4O4
SMILES:   O=C1NC2NC(=O)NC2N1CCC(OC)=O
InChI:   InChI=1/C8H12N4O4/c1-16-4(13)2-3-12-6-5(10-8(12)15)9-7(14)11-6/h5-6H,2-3H2,1H3,(H,10,15)(H2,9,11,14)/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: 0.13864  SlogP: -1.4603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0721722  Sterimol/B1: 2.79432  Sterimol/B2: 3.56421  Sterimol/B3: 4.08226
  Sterimol/B4: 5.23674  Sterimol/L: 13.2773 
 
 Surface and Volume Properties
  Accessible surface: 424.737  Positive charged surface: 307.059  Negative charged surface: 117.678  Volume: 190.75
  Hydrophobic surface: 184.176  Hydrophilic surface: 240.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.