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PUBCHEM-ZINC06636516

 MMsINC code: MMs03832714
Type: Neutral
Formula: C10H14N4O3
SMILES:   O=C1N(C)C(=O)N(C=2NC(=O)N(C1=2)CCC)C
InChI:   InChI=1/C10H14N4O3/c1-4-5-14-6-7(11-9(14)16)12(2)10(17)13(3)8(6)15/h4-5H2,1-3H3,(H,11,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.96021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.247 g/mol  logS: -1.207  SlogP: 0.1145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556726  Sterimol/B1: 2.47623  Sterimol/B2: 3.16911  Sterimol/B3: 4.35466
  Sterimol/B4: 5.44479  Sterimol/L: 12.4418 
 
 Surface and Volume Properties
  Accessible surface: 430.954  Positive charged surface: 330.655  Negative charged surface: 100.299  Volume: 212.375
  Hydrophobic surface: 268.433  Hydrophilic surface: 162.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.