MMsINC Database Search


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MMsINC code: MMs02170200

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

n1nnn(c1\C=C\N(C)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H15N5/c1-20(14-8-4-2-5-9-14)13-12-16-17-18-19-21(16)15-10-6-3-7-11-15/h2-13H,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.297 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -2.85303	SlogP: 2.7694	Reactive groups: 0

Topological Properties
Globularity: 0.0165075	Sterimol/B1: 2.38954	Sterimol/B2: 2.56566	Sterimol/B3: 2.95464
Sterimol/B4: 7.28505	Sterimol/L: 16.4259

Surface and Volume Properties
Accessible surface: 521.907	Positive charged surface: 249.291	Negative charged surface: 237.91	Volume: 274.625
Hydrophobic surface: 480.461	Hydrophilic surface: 41.446

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.