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APOLLO-ZINC02148904

 MMsINC code: MMs00050494
Type: Neutral
Formula: C12H18N5+
SMILES:   [N+]12(CCN=C1n1nc(cc1N=C2)C(C)(C)C)C
InChI:   InChI=1/C12H18N5/c1-12(2,3)9-7-10-14-8-17(4)6-5-13-11(17)16(10)15-9/h7-8H,5-6H2,1-4H3/q+1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=75.7175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.311 g/mol  logS: -1.73738  SlogP: 1.5183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109868  Sterimol/B1: 2.31617  Sterimol/B2: 3.31536  Sterimol/B3: 4.22149
  Sterimol/B4: 4.89228  Sterimol/L: 12.7204 
 
 Surface and Volume Properties
  Accessible surface: 448.909  Positive charged surface: 332.897  Negative charged surface: 116.012  Volume: 234.125
  Hydrophobic surface: 303.808  Hydrophilic surface: 145.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.