MMsINC Database Search


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MMsINC code: MMs03189119

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c2c(ccc1)c(N=Nc1ccccc1)cc(C)c2N

InChI:

InChI=1/C16H14N4/c1-11-10-14(20-19-12-6-3-2-4-7-12)13-8-5-9-18-16(13)15(11)17/h2-10H,17H2,1H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.327 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.74757	SlogP: 4.54082	Reactive groups: 0

Topological Properties
Globularity: 0.00359658	Sterimol/B1: 2.09372	Sterimol/B2: 2.10604	Sterimol/B3: 2.51212
Sterimol/B4: 8.95858	Sterimol/L: 14.8568

Surface and Volume Properties
Accessible surface: 501.08	Positive charged surface: 303.15	Negative charged surface: 192.62	Volume: 260
Hydrophobic surface: 439.196	Hydrophilic surface: 61.884

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.