MMsINC Database Search


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MMsINC code: MMs02630987

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1cccnc1

InChI:

InChI=1/C14H11N3/c1-2-6-14-13(5-1)11(9-17-14)8-16-12-4-3-7-15-10-12/h1-10,17H/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9187 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -2.34138	SlogP: 3.3135	Reactive groups: 0

Topological Properties
Globularity: 0.024307	Sterimol/B1: 2.54527	Sterimol/B2: 2.61853	Sterimol/B3: 3.00811
Sterimol/B4: 6.91961	Sterimol/L: 14.5318

Surface and Volume Properties
Accessible surface: 447.414	Positive charged surface: 275.089	Negative charged surface: 166.482	Volume: 221.25
Hydrophobic surface: 367.181	Hydrophilic surface: 80.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.