MMsINC Database Search


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MMsINC code: MMs01251565

Type: Ionized
Formula: C₈H₆N₅O-

SMILES:

O=C(N)c1ccc(cc1)-c1nnn[n-]1

InChI:

InChI=1/C8H7N5O/c9-7(14)5-1-3-6(4-2-5)8-10-12-13-11-8/h1-4H,(H3,9,10,11,12,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7201 kcal/mol

Physical Properties
Molecular Weight: 188.17 g/mol	logS: -2.29763	SlogP: -0.4053	Reactive groups: 0

Topological Properties
Globularity: 0.0067771	Sterimol/B1: 2.17401	Sterimol/B2: 2.32759	Sterimol/B3: 2.59497
Sterimol/B4: 4.86934	Sterimol/L: 12.9474

Surface and Volume Properties
Accessible surface: 365.071	Positive charged surface: 149.414	Negative charged surface: 215.657	Volume: 164.25
Hydrophobic surface: 136.079	Hydrophilic surface: 228.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01251564
ENAMINE-ZINC02523087