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NCID-ZINC01580088

 MMsINC code: MMs02237764
Type: Neutral
Formula: C10H14N4O
SMILES:   O=C1N(CCC)C(=Nc2n(ncc12)C)C
InChI:   InChI=1/C10H14N4O/c1-4-5-14-7(2)12-9-8(10(14)15)6-11-13(9)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.249 g/mol  logS: -1.26311  SlogP: 1.695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561982  Sterimol/B1: 2.44622  Sterimol/B2: 3.28974  Sterimol/B3: 4.45199
  Sterimol/B4: 4.82249  Sterimol/L: 13.0124 
 
 Surface and Volume Properties
  Accessible surface: 418.957  Positive charged surface: 304.258  Negative charged surface: 114.7  Volume: 201.625
  Hydrophobic surface: 327.365  Hydrophilic surface: 91.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.