MMsINC Database Search


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MMsINC code: MMs00065096

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1cc(cnc1-c1ccc(N)cc1)-c1ccc(N)cc1

InChI:

InChI=1/C16H14N4/c17-14-5-1-11(2-6-14)13-9-19-16(20-10-13)12-3-7-15(18)8-4-12/h1-10H,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.143 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -4.84154	SlogP: 2.975	Reactive groups: 0

Topological Properties
Globularity: 2.98023e-07	Sterimol/B1: 2.0988	Sterimol/B2: 2.10313	Sterimol/B3: 2.42588
Sterimol/B4: 4.84052	Sterimol/L: 17.8662

Surface and Volume Properties
Accessible surface: 499.032	Positive charged surface: 315.644	Negative charged surface: 166.781	Volume: 264
Hydrophobic surface: 354.702	Hydrophilic surface: 144.33

Pharmacophoric Properties
Hydrogen bond donors: 2	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.