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IBS-ZINC05270898

 MMsINC code: MMs01936330
Type: Neutral
Formula: C17H23N5O
SMILES:   o1cccc1Cn1c2ncnc(NCCN(C)C)c2c(C)c1C
InChI:   InChI=1/C17H23N5O/c1-12-13(2)22(10-14-6-5-9-23-14)17-15(12)16(19-11-20-17)18-7-8-21(3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=60.4612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.405 g/mol  logS: -3.70765  SlogP: 2.92934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673555  Sterimol/B1: 2.42029  Sterimol/B2: 3.41037  Sterimol/B3: 4.09271
  Sterimol/B4: 7.76377  Sterimol/L: 17.1022 
 
 Surface and Volume Properties
  Accessible surface: 589.736  Positive charged surface: 442.264  Negative charged surface: 141.667  Volume: 320.125
  Hydrophobic surface: 508.863  Hydrophilic surface: 80.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01936331
IBS-ZINC05270898