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CHEMDIV-ZINC00296478

 MMsINC code: MMs00849242
Type: Neutral
Formula: C13H17N5O2
SMILES:   O=C1N(C)C(=O)CC1N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C13H17N5O2/c1-16-11(19)9-10(12(16)20)17-5-7-18(8-6-17)13-14-3-2-4-15-13/h2-4,10H,5-9H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=79.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.312 g/mol  logS: -1.34827  SlogP: -0.6441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939728  Sterimol/B1: 2.53787  Sterimol/B2: 2.86015  Sterimol/B3: 4.94692
  Sterimol/B4: 5.52633  Sterimol/L: 14.9171 
 
 Surface and Volume Properties
  Accessible surface: 482.223  Positive charged surface: 381.955  Negative charged surface: 100.268  Volume: 255.625
  Hydrophobic surface: 377.291  Hydrophilic surface: 104.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.