MMsINC Database Search


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MMsINC code: MMs02646304

Type: Neutral
Formula: C₁₇H₁₄N₄

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1cc2ncn(c2cc1)C

InChI:

InChI=1/C17H14N4/c1-21-11-20-16-8-13(6-7-17(16)21)18-9-12-10-19-15-5-3-2-4-14(12)15/h2-11,19H,1H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.719 kcal/mol

Physical Properties
Molecular Weight: 274.327 g/mol	logS: -3.91323	SlogP: 4.1644	Reactive groups: 0

Topological Properties
Globularity: 0.0226042	Sterimol/B1: 2.48926	Sterimol/B2: 3.29365	Sterimol/B3: 4.25676
Sterimol/B4: 5.08953	Sterimol/L: 16.8322

Surface and Volume Properties
Accessible surface: 521.243	Positive charged surface: 333.22	Negative charged surface: 182.838	Volume: 272.125
Hydrophobic surface: 427.365	Hydrophilic surface: 93.878

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.