MMsINC Database Search


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MMsINC code: MMs03511337

Type: Neutral
Formula: C₁₆H₁₅N₅

SMILES:

n1nnn(c1\C=C\Nc1ccccc1C)-c1ccccc1

InChI:

InChI=1/C16H15N5/c1-13-7-5-6-10-15(13)17-12-11-16-18-19-20-21(16)14-8-3-2-4-9-14/h2-12,17H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.41 kcal/mol

Physical Properties
Molecular Weight: 277.331 g/mol	logS: -2.88255	SlogP: 3.05352	Reactive groups: 0

Topological Properties
Globularity: 0.0158897	Sterimol/B1: 2.15691	Sterimol/B2: 2.52887	Sterimol/B3: 3.0138
Sterimol/B4: 7.97473	Sterimol/L: 16.3703

Surface and Volume Properties
Accessible surface: 530.655	Positive charged surface: 242.462	Negative charged surface: 253.487	Volume: 273.5
Hydrophobic surface: 481.018	Hydrophilic surface: 49.637

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.