MMsINC Database Search


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MMsINC code: MMs02857392

Type: Neutral
Formula: C₁₄H₁₄N₄

SMILES:

N(/N=C/c1ccccc1N)=C\c1ccccc1N

InChI:

InChI=1/C14H14N4/c15-13-7-3-1-5-11(13)9-17-18-10-12-6-2-4-8-14(12)16/h1-10H,15-16H2/b17-9+,18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1727 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -2.93466	SlogP: 2.304	Reactive groups: 0

Topological Properties
Globularity: 0.00147043	Sterimol/B1: 2.10018	Sterimol/B2: 2.32713	Sterimol/B3: 2.92903
Sterimol/B4: 5.26833	Sterimol/L: 16.3875

Surface and Volume Properties
Accessible surface: 484.053	Positive charged surface: 308.742	Negative charged surface: 175.311	Volume: 240.125
Hydrophobic surface: 360.995	Hydrophilic surface: 123.058

Pharmacophoric Properties
Hydrogen bond donors: 2	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.