MMsINC Database Search


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MMsINC code: MMs03107768

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1cncc(-c2cccnc2)c1NCc1ccccc1

InChI:

InChI=1/C16H14N4/c1-2-5-13(6-3-1)9-19-16-15(11-18-12-20-16)14-7-4-8-17-10-14/h1-8,10-12H,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4639 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.3316	SlogP: 3.4171	Reactive groups: 0

Topological Properties
Globularity: 0.118199	Sterimol/B1: 3.61135	Sterimol/B2: 3.6355	Sterimol/B3: 5.04459
Sterimol/B4: 6.95521	Sterimol/L: 12.9904

Surface and Volume Properties
Accessible surface: 503.444	Positive charged surface: 341.122	Negative charged surface: 158.412	Volume: 263
Hydrophobic surface: 415.434	Hydrophilic surface: 88.01

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.