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SPECS-ZINC04649894

 MMsINC code: MMs03940948
Type: Neutral
Formula: C14H23N5O2
SMILES:   O=C1NC(=NC=2NC(C)C(N(C1=2)C)C)NC(=O)C(C)(C)C
InChI:   InChI=1/C14H23N5O2/c1-7-8(2)19(6)9-10(15-7)16-13(17-11(9)20)18-12(21)14(3,4)5/h7-8H,1-6H3,(H3,15,16,17,18,20,21)/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=84.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.371 g/mol  logS: -2.3962  SlogP: 0.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588619  Sterimol/B1: 2.33766  Sterimol/B2: 2.35868  Sterimol/B3: 4.86425
  Sterimol/B4: 6.52107  Sterimol/L: 14.9133 
 
 Surface and Volume Properties
  Accessible surface: 519.579  Positive charged surface: 390.121  Negative charged surface: 129.457  Volume: 285.75
  Hydrophobic surface: 302.737  Hydrophilic surface: 216.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.