MMsINC Database Search


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MMsINC code: MMs01746093

Type: Neutral
Formula: C₁₅H₁₅N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)Cn1nccc1C

InChI:

InChI=1/C15H15N5O/c1-11-6-7-18-20(11)10-15(21)19-17-9-12-8-16-14-5-3-2-4-13(12)14/h2-9,16H,10H2,1H3,(H,19,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1074 kcal/mol

Physical Properties
Molecular Weight: 281.319 g/mol	logS: -2.49793	SlogP: 2.08952	Reactive groups: 0

Topological Properties
Globularity: 0.0537344	Sterimol/B1: 2.02958	Sterimol/B2: 4.65883	Sterimol/B3: 4.89274
Sterimol/B4: 5.61858	Sterimol/L: 15.6238

Surface and Volume Properties
Accessible surface: 541.306	Positive charged surface: 337.064	Negative charged surface: 198.573	Volume: 271.625
Hydrophobic surface: 399.877	Hydrophilic surface: 141.429

Pharmacophoric Properties
Hydrogen bond donors: 2	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.