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CHEMBLOCK-ZINC03622365

 MMsINC code: MMs00538258
Type: Neutral
Formula: C14H19N3O2
SMILES:   O=C1N(CCCn2ccnc2)C(=O)C2C1CCCC2
InChI:   InChI=1/C14H19N3O2/c18-13-11-4-1-2-5-12(11)14(19)17(13)8-3-7-16-9-6-15-10-16/h6,9-12H,1-5,7-8H2/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.325 g/mol  logS: -1.78339  SlogP: 1.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946023  Sterimol/B1: 2.097  Sterimol/B2: 3.28664  Sterimol/B3: 4.8301
  Sterimol/B4: 5.29187  Sterimol/L: 14.8761 
 
 Surface and Volume Properties
  Accessible surface: 500.82  Positive charged surface: 372.432  Negative charged surface: 128.388  Volume: 257
  Hydrophobic surface: 392.658  Hydrophilic surface: 108.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.