MMsINC Database Search


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MMsINC code: MMs03002630

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c(nc(nc1Cc1ccccc1)N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.17748 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -5.09323	SlogP: 2.71157	Reactive groups: 0

Topological Properties
Globularity: 0.0862267	Sterimol/B1: 2.23342	Sterimol/B2: 3.24563	Sterimol/B3: 5.14601
Sterimol/B4: 7.52305	Sterimol/L: 14.2555

Surface and Volume Properties
Accessible surface: 514.14	Positive charged surface: 308.014	Negative charged surface: 200.59	Volume: 260.875
Hydrophobic surface: 403.469	Hydrophilic surface: 110.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.