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PUBCHEM-ZINC03802230

 MMsINC code: MMs03076708
Type: Neutral
Formula: C12H15N5O3
SMILES:   OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1C(O)C
InChI:   InChI=1/C12H15N5O3/c1-5(18)6-2-7(10(20)9(6)19)17-4-16-8-11(13)14-3-15-12(8)17/h2-5,7,9-10,18-20H,1H3,(H2,13,14,15)/t5-,7-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.284 g/mol  logS: -1.78193  SlogP: -0.9123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133396  Sterimol/B1: 2.07324  Sterimol/B2: 3.14049  Sterimol/B3: 3.98291
  Sterimol/B4: 6.83111  Sterimol/L: 13.1752 
 
 Surface and Volume Properties
  Accessible surface: 476.907  Positive charged surface: 349.107  Negative charged surface: 127.799  Volume: 246.75
  Hydrophobic surface: 160.714  Hydrophilic surface: 316.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.