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PUBCHEM-ZINC05114972

MMsINC code: MMs03203189

Type: Neutral
Formula: C12H17N5
SMILES:   n1c(N)c2c(nc1N)ncc(C(CC)C)c2C
InChI:   InChI=1/C12H17N5/c1-4-6(2)8-5-15-11-9(7(8)3)10(13)16-12(14)17-11/h5-6H,4H2,1-3H3,(H4,13,14,15,16,17)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.303 g/mol  logS: -4.64815  SlogP: 2.01112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789966  Sterimol/B1: 2.42739  Sterimol/B2: 4.08217  Sterimol/B3: 4.24616
  Sterimol/B4: 4.81501  Sterimol/L: 13.8561 
 
 Surface and Volume Properties
  Accessible surface: 442.53  Positive charged surface: 313.8  Negative charged surface: 123.487  Volume: 230
  Hydrophobic surface: 206.239  Hydrophilic surface: 236.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.