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PUBCHEM-ZINC06037004

 MMsINC code: MMs03506980
Type: Neutral
Formula: C9H15N5O4
SMILES:   OC12NC(CN=C1NC(=NC2=O)N)C(O)C(O)C
InChI:   InChI=1/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=86.1601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.25 g/mol  logS: -0.51465  SlogP: -3.7685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928713  Sterimol/B1: 3.31676  Sterimol/B2: 3.36484  Sterimol/B3: 3.7421
  Sterimol/B4: 4.42338  Sterimol/L: 14.1615 
 
 Surface and Volume Properties
  Accessible surface: 436.189  Positive charged surface: 292.386  Negative charged surface: 143.803  Volume: 217
  Hydrophobic surface: 110.914  Hydrophilic surface: 325.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.