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PUBCHEM-ZINC05963470

MMsINC code: MMs03463858

Type: Neutral
Formula: C12H18N6O3
SMILES:   O=C1NC(=Nc2n(cnc12)COCCO\N=C(/CC)\C)N
InChI:   InChI=1/C12H18N6O3/c1-3-8(2)17-21-5-4-20-7-18-6-14-9-10(18)15-12(13)16-11(9)19/h6H,3-5,7H2,1-2H3,(H3,13,15,16,19)/b17-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.315 g/mol  logS: -1.7246  SlogP: 0.6157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423258  Sterimol/B1: 2.85486  Sterimol/B2: 3.3329  Sterimol/B3: 4.21855
  Sterimol/B4: 6.40502  Sterimol/L: 17.6954 
 
 Surface and Volume Properties
  Accessible surface: 574.27  Positive charged surface: 425.695  Negative charged surface: 148.575  Volume: 272.25
  Hydrophobic surface: 340.984  Hydrophilic surface: 233.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.