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NCID-ZINC01749916

 MMsINC code: MMs02361820
Type: Neutral
Formula: C12H17N5O
SMILES:   OCc1cc(N2C(N=C(N=C2N)N)(C)C)ccc1
InChI:   InChI=1/C12H17N5O/c1-12(2)16-10(13)15-11(14)17(12)9-5-3-4-8(6-9)7-18/h3-6,18H,7H2,1-2H3,(H4,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.84734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.302 g/mol  logS: -2.58249  SlogP: 0.6308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267138  Sterimol/B1: 2.38826  Sterimol/B2: 4.24338  Sterimol/B3: 4.39532
  Sterimol/B4: 6.94312  Sterimol/L: 12.1169 
 
 Surface and Volume Properties
  Accessible surface: 470.844  Positive charged surface: 333.503  Negative charged surface: 137.341  Volume: 238
  Hydrophobic surface: 216.642  Hydrophilic surface: 254.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.