MMsINC Database Search


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MMsINC code: MMs02613726

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1ccncc1-c1cn(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C14H12N4/c1-11-2-4-13(5-3-11)18-10-12(8-17-18)14-9-15-6-7-16-14/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.766 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -1.89161	SlogP: 2.63772	Reactive groups: 0

Topological Properties
Globularity: 0.00331942	Sterimol/B1: 2.10327	Sterimol/B2: 2.51229	Sterimol/B3: 3.57044
Sterimol/B4: 4.98035	Sterimol/L: 16.1392

Surface and Volume Properties
Accessible surface: 468.553	Positive charged surface: 305.845	Negative charged surface: 162.709	Volume: 236.75
Hydrophobic surface: 405.916	Hydrophilic surface: 62.637

Pharmacophoric Properties
Hydrogen bond donors: 0	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.