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CHEMDIV-ZINC00192406

 MMsINC code: MMs00837539
Type: Neutral
Formula: C11H13N3O2
SMILES:   O=C1NCCCC1C(=O)Nc1ncccc1
InChI:   InChI=1/C11H13N3O2/c15-10-8(4-3-7-13-10)11(16)14-9-5-1-2-6-12-9/h1-2,5-6,8H,3-4,7H2,(H,13,15)(H,12,14,16)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -1.12152  SlogP: 0.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559123  Sterimol/B1: 3.04063  Sterimol/B2: 3.1856  Sterimol/B3: 3.21782
  Sterimol/B4: 4.68643  Sterimol/L: 13.7919 
 
 Surface and Volume Properties
  Accessible surface: 420.886  Positive charged surface: 304.503  Negative charged surface: 116.383  Volume: 205.5
  Hydrophobic surface: 313.712  Hydrophilic surface: 107.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.