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NCID-ZINC01726887

 MMsINC code: MMs02350553
Type: Neutral
Formula: C11H15N3O2
SMILES:   OCN(CO)c1cc2n(ncc2cc1)CC
InChI:   InChI=1/C11H15N3O2/c1-2-14-11-5-10(13(7-15)8-16)4-3-9(11)6-12-14/h3-6,15-16H,2,7-8H2,1H3

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Potential Energy
Epot(MMFF94)=38.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -0.82215  SlogP: 1.0286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693233  Sterimol/B1: 2.15503  Sterimol/B2: 3.07812  Sterimol/B3: 3.97807
  Sterimol/B4: 6.71501  Sterimol/L: 11.9899 
 
 Surface and Volume Properties
  Accessible surface: 443.602  Positive charged surface: 321.538  Negative charged surface: 116.507  Volume: 216.875
  Hydrophobic surface: 284.295  Hydrophilic surface: 159.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.