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NCID-ZINC01578294

 MMsINC code: MMs02236369
Type: Neutral
Formula: C13H18N6
SMILES:   n1c(ccnc1NCCCNc1nc(ccn1)C)C
InChI:   InChI=1/C13H18N6/c1-10-4-8-16-12(18-10)14-6-3-7-15-13-17-9-5-11(2)19-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,16,18)(H,15,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.329 g/mol  logS: -2.60989  SlogP: 1.79754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00855559  Sterimol/B1: 2.417  Sterimol/B2: 2.51207  Sterimol/B3: 2.51208
  Sterimol/B4: 5.62142  Sterimol/L: 19.0158 
 
 Surface and Volume Properties
  Accessible surface: 553.896  Positive charged surface: 432.667  Negative charged surface: 121.228  Volume: 265
  Hydrophobic surface: 446.943  Hydrophilic surface: 106.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.