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MAYBRIDGE-ZINC04334652

 MMsINC code: MMs02167754
Type: Ionized
Formula: C13H21N6O+
SMILES:   O1C(C[NH+](CC1C)CCn1c2ncnc(N)c2nc1)C
InChI:   InChI=1/C13H20N6O/c1-9-5-18(6-10(2)20-9)3-4-19-8-17-11-12(14)15-7-16-13(11)19/h7-10H,3-6H2,1-2H3,(H2,14,15,16)/p+1/t9-,10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.352 g/mol  logS: -2.21749  SlogP: -0.633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518681  Sterimol/B1: 2.42358  Sterimol/B2: 2.55192  Sterimol/B3: 3.85157
  Sterimol/B4: 7.04925  Sterimol/L: 15.6759 
 
 Surface and Volume Properties
  Accessible surface: 530.249  Positive charged surface: 434.019  Negative charged surface: 96.2302  Volume: 272.25
  Hydrophobic surface: 310.717  Hydrophilic surface: 219.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02167753
MAYBRIDGE-ZINC04334652