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PUBCHEM-ZINC05851687

 MMsINC code: MMs03417128
Type: Neutral
Formula: C10H15N3O4
SMILES:   OC(=O)CC1C(N)(CN=C1C=N)CCC(O)=O
InChI:   InChI=1/C10H15N3O4/c11-4-7-6(3-9(16)17)10(12,5-13-7)2-1-8(14)15/h4,6,11H,1-3,5,12H2,(H,14,15)(H,16,17)/b11-4+/t6-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=47.6879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: 0.19606  SlogP: -0.25623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137876  Sterimol/B1: 2.31476  Sterimol/B2: 4.27234  Sterimol/B3: 4.59556
  Sterimol/B4: 5.24822  Sterimol/L: 13.6779 
 
 Surface and Volume Properties
  Accessible surface: 435.086  Positive charged surface: 289.095  Negative charged surface: 145.99  Volume: 215.125
  Hydrophobic surface: 126.499  Hydrophilic surface: 308.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03417129
PUBCHEM-ZINC05851687