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NCID-ZINC01700556

 MMsINC code: MMs02330296
Type: Tautomer
Formula: C14H25N7
SMILES:   n1cnc2n(cnc2c1NN)C(CCCN(CC)CC)C
InChI:   InChI=1/C14H25N7/c1-4-20(5-2)8-6-7-11(3)21-10-18-12-13(19-15)16-9-17-14(12)21/h9-11H,4-8,15H2,1-3H3,(H,16,17,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.403 g/mol  logS: -2.66108  SlogP: 1.8904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651488  Sterimol/B1: 2.24077  Sterimol/B2: 3.71301  Sterimol/B3: 4.64556
  Sterimol/B4: 7.23177  Sterimol/L: 17.7445 
 
 Surface and Volume Properties
  Accessible surface: 577.674  Positive charged surface: 454.275  Negative charged surface: 123.399  Volume: 302.25
  Hydrophobic surface: 331.008  Hydrophilic surface: 246.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02330295
NCID-ZINC01700556