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CHEMBRIDGE-ZINC00316170

 MMsINC code: MMs00607638
Type: Neutral
Formula: C17H23N5O2
SMILES:   O(C(=O)c1ccc(NC=2NC3(N=C(N=2)N)CCCCC3)cc1)CC
InChI:   InChI=1/C17H23N5O2/c1-2-24-14(23)12-6-8-13(9-7-12)19-16-20-15(18)21-17(22-16)10-4-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H4,18,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.91827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.404 g/mol  logS: -4.33713  SlogP: 2.2095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045793  Sterimol/B1: 3.00618  Sterimol/B2: 3.62658  Sterimol/B3: 4.16408
  Sterimol/B4: 6.72052  Sterimol/L: 18.6003 
 
 Surface and Volume Properties
  Accessible surface: 612.479  Positive charged surface: 451.264  Negative charged surface: 161.215  Volume: 318.875
  Hydrophobic surface: 433.079  Hydrophilic surface: 179.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.