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ENAMINE-ZINC03177381

 MMsINC code: MMs01296287
Type: Neutral
Formula: C8H16N3OP
SMILES:   P(=O)(N(CC)CC)(C)c1[nH]ccn1
InChI:   InChI=1/C8H16N3OP/c1-4-11(5-2)13(3,12)8-9-6-7-10-8/h6-7H,4-5H2,1-3H3,(H,9,10)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=21.5578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.21 g/mol  logS: -0.55937  SlogP: 0.2145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275449  Sterimol/B1: 2.5724  Sterimol/B2: 3.8022  Sterimol/B3: 4.68883
  Sterimol/B4: 5.85031  Sterimol/L: 11.2531 
 
 Surface and Volume Properties
  Accessible surface: 408.642  Positive charged surface: 283.243  Negative charged surface: 125.399  Volume: 198.375
  Hydrophobic surface: 267.827  Hydrophilic surface: 140.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.