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PUBCHEM-ZINC01571996

 MMsINC code: MMs02814893
Type: Ionized
Formula: C14H11BrN5O4-
SMILES:   Brc1n(c2N=Cn3c(ncc3)-c2c1C#N)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C14H11BrN5O4/c15-11-6(3-16)8-12-17-1-2-19(12)5-18-13(8)20(11)14-10(23)9(22)7(4-21)24-14/h1-2,5,7,9-10,14,21-22H,4H2/q-1/t7-,9+,10+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=68.0891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.177 g/mol  logS: -3.16267  SlogP: 0.652484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106739  Sterimol/B1: 3.53286  Sterimol/B2: 4.11004  Sterimol/B3: 4.18643
  Sterimol/B4: 7.33539  Sterimol/L: 13.8266 
 
 Surface and Volume Properties
  Accessible surface: 536.769  Positive charged surface: 283.249  Negative charged surface: 253.519  Volume: 294.25
  Hydrophobic surface: 299.398  Hydrophilic surface: 237.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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MMs02814892
PUBCHEM-ZINC01571996