MMsINC Database Search


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MMsINC code: MMs03499962

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(C)c1cc2[nH]c(nc2cc1)Cc1ccc(N)cc1

InChI:

InChI=1/C15H15N3O/c1-19-12-6-7-13-14(9-12)18-15(17-13)8-10-2-4-11(16)5-3-10/h2-7,9H,8,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6363 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.21059	SlogP: 2.74447	Reactive groups: 0

Topological Properties
Globularity: 0.0792329	Sterimol/B1: 2.86632	Sterimol/B2: 3.2458	Sterimol/B3: 4.38475
Sterimol/B4: 5.21901	Sterimol/L: 16.0545

Surface and Volume Properties
Accessible surface: 497.937	Positive charged surface: 348.68	Negative charged surface: 149.257	Volume: 250.75
Hydrophobic surface: 387.892	Hydrophilic surface: 110.045

Pharmacophoric Properties
Hydrogen bond donors: 3	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.