MMsINC Database Search


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MMsINC code: MMs01128941

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(N\N=C\c1cc(ccc1C)C)c1cccnc1

InChI:

InChI=1/C15H15N3O/c1-11-5-6-12(2)14(8-11)10-17-18-15(19)13-4-3-7-16-9-13/h3-10H,1-2H3,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1302 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.22785	SlogP: 2.46234	Reactive groups: 0

Topological Properties
Globularity: 0.00551901	Sterimol/B1: 2.32156	Sterimol/B2: 2.39339	Sterimol/B3: 2.50156
Sterimol/B4: 6.14528	Sterimol/L: 16.9744

Surface and Volume Properties
Accessible surface: 500.725	Positive charged surface: 329.347	Negative charged surface: 171.378	Volume: 256.25
Hydrophobic surface: 419.878	Hydrophilic surface: 80.847

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.