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PUBCHEM-ZINC01854854

 MMsINC code: MMs02827800
Type: Neutral
Formula: C15H17N5O2
SMILES:   O=C1NC(=O)N=C2Nc3c(N=C12)cccc3CCCN(C)C
InChI:   InChI=1/C15H17N5O2/c1-20(2)8-4-6-9-5-3-7-10-11(9)17-13-12(16-10)14(21)19-15(22)18-13/h3,5,7H,4,6,8H2,1-2H3,(H2,17,18,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -3.18559  SlogP: 1.32707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608413  Sterimol/B1: 3.36831  Sterimol/B2: 3.37759  Sterimol/B3: 5.11145
  Sterimol/B4: 7.17041  Sterimol/L: 14.9118 
 
 Surface and Volume Properties
  Accessible surface: 527.517  Positive charged surface: 364.45  Negative charged surface: 163.067  Volume: 277.625
  Hydrophobic surface: 340.207  Hydrophilic surface: 187.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02827801
PUBCHEM-ZINC01854854