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PUBCHEM-ZINC04204123

 MMsINC code: MMs03099995
Type: Neutral
Formula: C5H7N3O2
SMILES:   OC(=O)C(N)c1[nH]ccn1
InChI:   InChI=1/C5H7N3O2/c6-3(5(9)10)4-7-1-2-8-4/h1-3H,6H2,(H,7,8)(H,9,10)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=33.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.13 g/mol  logS: 0.51832  SlogP: -0.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1056  Sterimol/B1: 2.80795  Sterimol/B2: 3.32924  Sterimol/B3: 3.59154
  Sterimol/B4: 3.78639  Sterimol/L: 9.16506 
 
 Surface and Volume Properties
  Accessible surface: 309.739  Positive charged surface: 206.199  Negative charged surface: 103.54  Volume: 124.75
  Hydrophobic surface: 105.481  Hydrophilic surface: 204.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03099996
PUBCHEM-ZINC04204123