MMsINC Database Search


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MMsINC code: MMs02706860

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(Nc1ccc(\N=C\c2cccnc2)cc1)CC

InChI:

InChI=1/C15H15N3O/c1-2-15(19)18-14-7-5-13(6-8-14)17-11-12-4-3-9-16-10-12/h3-11H,2H2,1H3,(H,18,19)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4364 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -2.4627	SlogP: 3.1807	Reactive groups: 0

Topological Properties
Globularity: 0.0234165	Sterimol/B1: 2.44999	Sterimol/B2: 2.54237	Sterimol/B3: 3.39424
Sterimol/B4: 5.61323	Sterimol/L: 18.3746

Surface and Volume Properties
Accessible surface: 521.027	Positive charged surface: 357.434	Negative charged surface: 163.594	Volume: 255
Hydrophobic surface: 422.245	Hydrophilic surface: 98.782

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.