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NCID-ZINC01591454

 MMsINC code: MMs02246150
Type: Neutral
Formula: C13H18N6
SMILES:   n1c(CC)c(-c2cc(N)c(NC)cc2)c(nc1N)N
InChI:   InChI=1/C13H18N6/c1-3-9-11(12(15)19-13(16)18-9)7-4-5-10(17-2)8(14)6-7/h4-6,17H,3,14H2,1-2H3,(H4,15,16,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.329 g/mol  logS: -3.10138  SlogP: 1.49427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14255  Sterimol/B1: 2.45413  Sterimol/B2: 2.52527  Sterimol/B3: 4.99249
  Sterimol/B4: 7.35723  Sterimol/L: 14.9644 
 
 Surface and Volume Properties
  Accessible surface: 492.134  Positive charged surface: 385.975  Negative charged surface: 104.778  Volume: 253.25
  Hydrophobic surface: 235.536  Hydrophilic surface: 256.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.