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IBS-ZINC02402476

MMsINC code: MMs01852387

Type: Neutral
Formula: C16H18N4O
SMILES:   O(CCNC=1n2ncc(c2N=C(C=1)C)-c1ccccc1)C
InChI:   InChI=1/C16H18N4O/c1-12-10-15(17-8-9-21-2)20-16(19-12)14(11-18-20)13-6-4-3-5-7-13/h3-7,10-11,17H,8-9H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -3.60132  SlogP: 2.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032452  Sterimol/B1: 2.0669  Sterimol/B2: 2.56291  Sterimol/B3: 3.53981
  Sterimol/B4: 8.24628  Sterimol/L: 17.4496 
 
 Surface and Volume Properties
  Accessible surface: 559.74  Positive charged surface: 401.767  Negative charged surface: 157.973  Volume: 283.375
  Hydrophobic surface: 507.549  Hydrophilic surface: 52.191
 
 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.