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NCID-ZINC04994692

 MMsINC code: MMs02425747
Type: Neutral
Formula: C12H20N6O
SMILES:   OC(CNc1ncnc2[nH]cnc12)CN(CC)CC
InChI:   InChI=1/C12H20N6O/c1-3-18(4-2)6-9(19)5-13-11-10-12(15-7-14-10)17-8-16-11/h7-9,19H,3-6H2,1-2H3,(H2,13,14,15,16,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.333 g/mol  logS: -1.92943  SlogP: 0.4675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714471  Sterimol/B1: 2.48133  Sterimol/B2: 4.50007  Sterimol/B3: 4.71046
  Sterimol/B4: 5.45881  Sterimol/L: 16.4184 
 
 Surface and Volume Properties
  Accessible surface: 519.086  Positive charged surface: 420.885  Negative charged surface: 98.2001  Volume: 260
  Hydrophobic surface: 304.264  Hydrophilic surface: 214.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02425748
NCID-ZINC04994692