MMsINC Database Search


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MMsINC code: MMs03240903

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

n1nn(c2c1cccc2)Cc1ccc(NC)cc1

InChI:

InChI=1/C14H14N4/c1-15-12-8-6-11(7-9-12)10-18-14-5-3-2-4-13(14)16-17-18/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3263 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.61503	SlogP: 2.7877	Reactive groups: 0

Topological Properties
Globularity: 0.102684	Sterimol/B1: 2.55133	Sterimol/B2: 3.18492	Sterimol/B3: 4.13304
Sterimol/B4: 6.15796	Sterimol/L: 13.7228

Surface and Volume Properties
Accessible surface: 472.285	Positive charged surface: 287.505	Negative charged surface: 184.78	Volume: 239.625
Hydrophobic surface: 378.428	Hydrophilic surface: 93.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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.