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CHEMBRIDGE-ZINC04311615

 MMsINC code: MMs00767917
Type: Neutral
Formula: C16H19N5O
SMILES:   O=C(N\N=C\c1ccc(N(C)C)cc1)c1n[nH]c(c1)C1CC1
InChI:   InChI=1/C16H19N5O/c1-21(2)13-7-3-11(4-8-13)10-17-20-16(22)15-9-14(18-19-15)12-5-6-12/h3-4,7-10,12H,5-6H2,1-2H3,(H,18,19)(H,20,22)/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.362 g/mol  logS: -2.66941  SlogP: 2.117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00796831  Sterimol/B1: 2.75067  Sterimol/B2: 2.76898  Sterimol/B3: 3.47883
  Sterimol/B4: 4.5434  Sterimol/L: 20.4511 
 
 Surface and Volume Properties
  Accessible surface: 587.09  Positive charged surface: 401.225  Negative charged surface: 185.865  Volume: 299.25
  Hydrophobic surface: 408.277  Hydrophilic surface: 178.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.