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PUBCHEM-ZINC05933259

 MMsINC code: MMs03451180
Type: Neutral
Formula: C17H20N6O2
SMILES:   O1C(CCC1n1c2ncnc(NCc3ccc(N)cc3)c2nc1)CO
InChI:   InChI=1/C17H20N6O2/c18-12-3-1-11(2-4-12)7-19-16-15-17(21-9-20-16)23(10-22-15)14-6-5-13(8-24)25-14/h1-4,9-10,13-14,24H,5-8,18H2,(H,19,20,21)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.387 g/mol  logS: -3.33566  SlogP: 2.0524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447635  Sterimol/B1: 2.58696  Sterimol/B2: 4.67502  Sterimol/B3: 4.84701
  Sterimol/B4: 5.664  Sterimol/L: 18.5701 
 
 Surface and Volume Properties
  Accessible surface: 615.437  Positive charged surface: 465.022  Negative charged surface: 150.415  Volume: 320
  Hydrophobic surface: 389.247  Hydrophilic surface: 226.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.