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CHEMDIV-ZINC06799554

 MMsINC code: MMs01028003
Type: Neutral
Formula: C15H23N5O2
SMILES:   O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCN(CC)CC
InChI:   InChI=1/C15H23N5O2/c1-4-18(5-2)10-8-16-14(21)11-20-15(22)13-7-6-9-19(13)12(3)17-20/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,16,21)

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Potential Energy
Epot(MMFF94)=76.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.382 g/mol  logS: -1.39025  SlogP: 0.5834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609187  Sterimol/B1: 2.35597  Sterimol/B2: 3.90163  Sterimol/B3: 4.00819
  Sterimol/B4: 6.50632  Sterimol/L: 17.0709 
 
 Surface and Volume Properties
  Accessible surface: 600.174  Positive charged surface: 406.64  Negative charged surface: 193.535  Volume: 305.25
  Hydrophobic surface: 423.525  Hydrophilic surface: 176.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01028004
CHEMDIV-ZINC06799554