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PUBCHEM-ZINC02530803

 MMsINC code: MMs02894690
Type: Neutral
Formula: C7H15N3O2
SMILES:   O=C(NCC(=O)N)C(N)C(C)C
InChI:   InChI=1/C7H15N3O2/c1-4(2)6(9)7(12)10-3-5(8)11/h4,6H,3,9H2,1-2H3,(H2,8,11)(H,10,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=40.0479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: -0.46378  SlogP: -1.4288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116643  Sterimol/B1: 2.32519  Sterimol/B2: 3.28003  Sterimol/B3: 3.87319
  Sterimol/B4: 4.79841  Sterimol/L: 12.1466 
 
 Surface and Volume Properties
  Accessible surface: 382.739  Positive charged surface: 267.964  Negative charged surface: 114.774  Volume: 172.125
  Hydrophobic surface: 144.391  Hydrophilic surface: 238.348
 
 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


MMs02894691
PUBCHEM-ZINC02530803