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PUBCHEM-ZINC03871290

 MMsINC code: MMs03080365
Type: Neutral
Formula: C16H19N5O2
SMILES:   O=C1N=C(NC=2NC(CCc3ccccc3)(C)C(=NC1=2)CO)N
InChI:   InChI=1/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.361 g/mol  logS: -3.53183  SlogP: 0.02797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168991  Sterimol/B1: 2.22427  Sterimol/B2: 3.67379  Sterimol/B3: 5.87945
  Sterimol/B4: 8.22106  Sterimol/L: 13.2621 
 
 Surface and Volume Properties
  Accessible surface: 548.42  Positive charged surface: 353.892  Negative charged surface: 194.528  Volume: 294.25
  Hydrophobic surface: 287.51  Hydrophilic surface: 260.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.