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PUBCHEM-ZINC01612625

MMsINC code: MMs02816253

Type: Neutral
Formula: C11H15N5O
SMILES:   OCC1CC(n2c3ncnc(N)c3nc2)CC1
InChI:   InChI=1/C11H15N5O/c12-10-9-11(14-5-13-10)16(6-15-9)8-2-1-7(3-8)4-17/h5-8,17H,1-4H2,(H2,12,13,14)/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.275 g/mol  logS: -2.02603  SlogP: 0.8375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09241  Sterimol/B1: 2.42981  Sterimol/B2: 2.77026  Sterimol/B3: 4.18274
  Sterimol/B4: 5.50794  Sterimol/L: 14.1395 
 
 Surface and Volume Properties
  Accessible surface: 441.762  Positive charged surface: 349.816  Negative charged surface: 91.9453  Volume: 218.75
  Hydrophobic surface: 232.995  Hydrophilic surface: 208.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.