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PUBCHEM-ZINC06269158

 MMsINC code: MMs03649940
Type: Neutral
Formula: C15H19N7O2
SMILES:   O=C1NC(NC=2NCC3N(C1=2)CN(C3)c1ccc(cc1)C(=O)N)N
InChI:   InChI=1/C15H19N7O2/c16-12(23)8-1-3-9(4-2-8)21-6-10-5-18-13-11(22(10)7-21)14(24)20-15(17)19-13/h1-4,10,15,18-19H,5-7,17H2,(H2,16,23)(H,20,24)/t10-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.364 g/mol  logS: -1.1415  SlogP: -2.0324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557267  Sterimol/B1: 3.42023  Sterimol/B2: 3.63648  Sterimol/B3: 3.7831
  Sterimol/B4: 5.33377  Sterimol/L: 16.2373 
 
 Surface and Volume Properties
  Accessible surface: 548.747  Positive charged surface: 401.483  Negative charged surface: 147.264  Volume: 292.5
  Hydrophobic surface: 236.966  Hydrophilic surface: 311.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.