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IBS-ZINC05556685

 MMsINC code: MMs01955645
Type: Neutral
Formula: C18H24N5+
SMILES:   [NH+](CCCNC=1n2ncc(c2N=C(C=1)C)-c1ccccc1)(C)C
InChI:   InChI=1/C18H23N5/c1-14-12-17(19-10-7-11-22(2)3)23-18(21-14)16(13-20-23)15-8-5-4-6-9-15/h4-6,8-9,12-13,19H,7,10-11H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=78.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.425 g/mol  logS: -3.53395  SlogP: 1.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220029  Sterimol/B1: 2.07505  Sterimol/B2: 2.68335  Sterimol/B3: 3.67206
  Sterimol/B4: 8.32559  Sterimol/L: 19.6852 
 
 Surface and Volume Properties
  Accessible surface: 626.796  Positive charged surface: 467.674  Negative charged surface: 159.122  Volume: 329.25
  Hydrophobic surface: 526.631  Hydrophilic surface: 100.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01955646
IBS-ZINC05556685