MMsINC Database Search


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MMsINC code: MMs02197796

Type: Neutral
Formula: C₁₇H₁₄N₄

SMILES:

[nH]1cc(c2c1cccc2)-c1nn(-c2ccccc2)c(N)c1

InChI:

InChI=1/C17H14N4/c18-17-10-16(20-21(17)12-6-2-1-3-7-12)14-11-19-15-9-5-4-8-13(14)15/h1-11,19H,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8568 kcal/mol

Physical Properties
Molecular Weight: 274.327 g/mol	logS: -4.25601	SlogP: 3.6028	Reactive groups: 0

Topological Properties
Globularity: 0.015186	Sterimol/B1: 2.6999	Sterimol/B2: 2.78275	Sterimol/B3: 3.16766
Sterimol/B4: 6.81812	Sterimol/L: 15.1465

Surface and Volume Properties
Accessible surface: 513.8	Positive charged surface: 265.36	Negative charged surface: 236.856	Volume: 269.625
Hydrophobic surface: 402.8	Hydrophilic surface: 111

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