MMsINC Database Search


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MMsINC code: MMs02851862

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1ncccc1

InChI:

InChI=1/C14H11N3/c1-2-6-13-12(5-1)11(9-16-13)10-17-14-7-3-4-8-15-14/h1-10,16H/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9543 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -2.65264	SlogP: 3.3135	Reactive groups: 0

Topological Properties
Globularity: 1.36727e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0999	Sterimol/B3: 2.55773
Sterimol/B4: 6.97164	Sterimol/L: 14.5318

Surface and Volume Properties
Accessible surface: 447.381	Positive charged surface: 265.538	Negative charged surface: 175.999	Volume: 223.5
Hydrophobic surface: 362.563	Hydrophilic surface: 84.818

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.