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PUBCHEM-ZINC00569404

 MMsINC code: MMs02705866
Type: Neutral
Formula: C10H15N3O
SMILES:   O=C(Nc1nc(cc(n1)C)C)CCC
InChI:   InChI=1/C10H15N3O/c1-4-5-9(14)13-10-11-7(2)6-8(3)12-10/h6H,4-5H2,1-3H3,(H,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.53758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -2.4427  SlogP: 1.83204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221785  Sterimol/B1: 2.37591  Sterimol/B2: 2.51191  Sterimol/B3: 4.26251
  Sterimol/B4: 4.80715  Sterimol/L: 14.1042 
 
 Surface and Volume Properties
  Accessible surface: 433.663  Positive charged surface: 310.896  Negative charged surface: 122.767  Volume: 200
  Hydrophobic surface: 339.884  Hydrophilic surface: 93.779
 
 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.