MMsINC Database Search


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MMsINC code: MMs00601929

Type: Tautomer
Formula: C₁₁H₈N₄

SMILES:

[nH]1c2c(nc1-c1ccncc1)cncc2

InChI:

InChI=1/C11H8N4/c1-4-12-5-2-8(1)11-14-9-3-6-13-7-10(9)15-11/h1-7H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7097 kcal/mol

Physical Properties
Molecular Weight: 196.213 g/mol	logS: -1.97396	SlogP: 2.0199	Reactive groups: 0

Topological Properties
Globularity: 2.07473e-07	Sterimol/B1: 2.09712	Sterimol/B2: 2.09902	Sterimol/B3: 2.94341
Sterimol/B4: 4.92229	Sterimol/L: 13.039

Surface and Volume Properties
Accessible surface: 384.132	Positive charged surface: 283.762	Negative charged surface: 100.37	Volume: 185.125
Hydrophobic surface: 318.44	Hydrophilic surface: 65.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00601928
CHEMBRIDGE-ZINC00290037