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KEYORGANICS-ZINC01406711

 MMsINC code: MMs02109560
Type: Neutral
Formula: C15H18N4O2
SMILES:   O1CCCC1CNC(=O)c1ncn(c1)-c1nc(ccc1)C
InChI:   InChI=1/C15H18N4O2/c1-11-4-2-6-14(18-11)19-9-13(17-10-19)15(20)16-8-12-5-3-7-21-12/h2,4,6,9-10,12H,3,5,7-8H2,1H3,(H,16,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=61.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -2.06755  SlogP: 1.48452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184852  Sterimol/B1: 2.23847  Sterimol/B2: 3.0411  Sterimol/B3: 3.28087
  Sterimol/B4: 6.27371  Sterimol/L: 18.3027 
 
 Surface and Volume Properties
  Accessible surface: 554.679  Positive charged surface: 388.679  Negative charged surface: 166  Volume: 276.875
  Hydrophobic surface: 453.546  Hydrophilic surface: 101.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.