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CHEMBLOCK-ZINC04626055

 MMsINC code: MMs00565949
Type: Neutral
Formula: C13H21N3O3
SMILES:   O1C(C)(C)C(O)(N(CCCCn2ccnc2)C1=O)C
InChI:   InChI=1/C13H21N3O3/c1-12(2)13(3,18)16(11(17)19-12)8-5-4-7-15-9-6-14-10-15/h6,9-10,18H,4-5,7-8H2,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=33.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.329 g/mol  logS: -1.41394  SlogP: 1.869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791573  Sterimol/B1: 2.78963  Sterimol/B2: 4.01711  Sterimol/B3: 4.43317
  Sterimol/B4: 4.43817  Sterimol/L: 15.9976 
 
 Surface and Volume Properties
  Accessible surface: 505.268  Positive charged surface: 361.242  Negative charged surface: 144.026  Volume: 263.375
  Hydrophobic surface: 333.182  Hydrophilic surface: 172.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.