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CHEMDIV-ZINC06799683

 MMsINC code: MMs01028156
Type: Neutral
Formula: C13H18N4O2
SMILES:   O=C1N(N=Cn2c1ccc2)C(C(=O)NC(CC)C)C
InChI:   InChI=1/C13H18N4O2/c1-4-9(2)15-12(18)10(3)17-13(19)11-6-5-7-16(11)8-14-17/h5-10H,4H2,1-3H3,(H,15,18)/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -1.91026  SlogP: 1.0385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105719  Sterimol/B1: 2.09703  Sterimol/B2: 2.55927  Sterimol/B3: 5.18731
  Sterimol/B4: 5.98384  Sterimol/L: 15.0101 
 
 Surface and Volume Properties
  Accessible surface: 501.388  Positive charged surface: 320.595  Negative charged surface: 180.793  Volume: 257.5
  Hydrophobic surface: 325.714  Hydrophilic surface: 175.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.