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PUBCHEM-ZINC06481884

 MMsINC code: MMs03758246
Type: Ionized
Formula: C7H17N4O2+
SMILES:   O=C([O-])C([NH2+]C)CCCNC(=[NH2+])N
InChI:   InChI=1/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-54.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.239 g/mol  logS: -0.28907  SlogP: -5.2583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043869  Sterimol/B1: 2.12841  Sterimol/B2: 2.77093  Sterimol/B3: 2.83518
  Sterimol/B4: 6.43317  Sterimol/L: 13.2298 
 
 Surface and Volume Properties
  Accessible surface: 420.859  Positive charged surface: 333.408  Negative charged surface: 87.4503  Volume: 189
  Hydrophobic surface: 144.861  Hydrophilic surface: 275.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 4
  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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Parent related molecule:


MMs03758245
PUBCHEM-ZINC06481884