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IBS-ZINC00540820

 MMsINC code: MMs01750837
Type: Neutral
Formula: C16H20N4O
SMILES:   O(CC)c1cc2c3ncnc(NCC(C)C)c3[nH]c2cc1
InChI:   InChI=1/C16H20N4O/c1-4-21-11-5-6-13-12(7-11)14-15(20-13)16(19-9-18-14)17-8-10(2)3/h5-7,9-10,20H,4,8H2,1-3H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.363 g/mol  logS: -3.60918  SlogP: 3.5777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162659  Sterimol/B1: 2.86814  Sterimol/B2: 3.20268  Sterimol/B3: 4.1978
  Sterimol/B4: 5.57907  Sterimol/L: 18.8588 
 
 Surface and Volume Properties
  Accessible surface: 561.577  Positive charged surface: 396.17  Negative charged surface: 159.466  Volume: 286.625
  Hydrophobic surface: 393.687  Hydrophilic surface: 167.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.