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CHEMDIV-ZINC00213843

 MMsINC code: MMs00841268
Type: Tautomer
Formula: C11H15N5
SMILES:   [nH]1c2ncnc(N3CC(CCC3)C)c2nc1
InChI:   InChI=1/C11H15N5/c1-8-3-2-4-16(5-8)11-9-10(13-6-12-9)14-7-15-11/h6-8H,2-5H2,1H3,(H,12,13,14,15)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.276 g/mol  logS: -2.66653  SlogP: 1.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585341  Sterimol/B1: 2.71954  Sterimol/B2: 3.43022  Sterimol/B3: 3.93403
  Sterimol/B4: 5.44619  Sterimol/L: 12.9083 
 
 Surface and Volume Properties
  Accessible surface: 425.073  Positive charged surface: 357.146  Negative charged surface: 67.9263  Volume: 211.75
  Hydrophobic surface: 289.609  Hydrophilic surface: 135.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00841267
CHEMDIV-ZINC00213843