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PUBCHEM-ZINC05850638

 MMsINC code: MMs03416533
Type: Neutral
Formula: C7H15N3O
SMILES:   O=C1NCNC(C1)CCCN
InChI:   InChI=1/C7H15N3O/c8-3-1-2-6-4-7(11)10-5-9-6/h6,9H,1-5,8H2,(H,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-19.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.217 g/mol  logS: 0.63879  SlogP: -0.8391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761223  Sterimol/B1: 2.25831  Sterimol/B2: 2.73732  Sterimol/B3: 2.90574
  Sterimol/B4: 5.14454  Sterimol/L: 12.1831 
 
 Surface and Volume Properties
  Accessible surface: 367.783  Positive charged surface: 300.041  Negative charged surface: 67.7425  Volume: 160.375
  Hydrophobic surface: 192.019  Hydrophilic surface: 175.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03416534
PUBCHEM-ZINC05850638