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PUBCHEM-ZINC01584936

 MMsINC code: MMs02815355
Type: Neutral
Formula: C13H22N6
SMILES:   n1cnc2n(cnc2c1N)CCN(C(C)C)C(C)C
InChI:   InChI=1/C13H22N6/c1-9(2)19(10(3)4)6-5-18-8-17-11-12(14)15-7-16-13(11)18/h7-10H,5-6H2,1-4H3,(H2,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.361 g/mol  logS: -2.60482  SlogP: 1.7937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148307  Sterimol/B1: 2.28639  Sterimol/B2: 4.17275  Sterimol/B3: 4.65449
  Sterimol/B4: 6.14174  Sterimol/L: 14.5937 
 
 Surface and Volume Properties
  Accessible surface: 492.297  Positive charged surface: 381.017  Negative charged surface: 111.28  Volume: 266.125
  Hydrophobic surface: 274.486  Hydrophilic surface: 217.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02815356
PUBCHEM-ZINC01584936