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KEYORGANICS-ZINC01384943

 MMsINC code: MMs02095591
Type: Neutral
Formula: C16H18N4O2
SMILES:   Oc1n(nc(C)c1-c1n(nc(c1)C)CCO)-c1ccccc1
InChI:   InChI=1/C16H18N4O2/c1-11-10-14(19(17-11)8-9-21)15-12(2)18-20(16(15)22)13-6-4-3-5-7-13/h3-7,10,21-22H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -2.63757  SlogP: 2.31694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129201  Sterimol/B1: 2.56868  Sterimol/B2: 3.6189  Sterimol/B3: 5.75208
  Sterimol/B4: 6.83293  Sterimol/L: 15.8895 
 
 Surface and Volume Properties
  Accessible surface: 555.389  Positive charged surface: 349.939  Negative charged surface: 205.45  Volume: 290.375
  Hydrophobic surface: 443.401  Hydrophilic surface: 111.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.