MMsINC Database Search


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MMsINC code: MMs00135277

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cccc(-c2[nH]c3c(n2)cccc3)c1C)C

InChI:

InChI=1/C16H15N3O/c1-10-12(6-5-9-13(10)17-11(2)20)16-18-14-7-3-4-8-15(14)19-16/h3-9H,1-2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2846 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.86016	SlogP: 3.49672	Reactive groups: 0

Topological Properties
Globularity: 0.0109823	Sterimol/B1: 2.51208	Sterimol/B2: 2.85956	Sterimol/B3: 3.01361
Sterimol/B4: 6.70947	Sterimol/L: 16.4275

Surface and Volume Properties
Accessible surface: 500.819	Positive charged surface: 294.414	Negative charged surface: 206.405	Volume: 260.25
Hydrophobic surface: 430.876	Hydrophilic surface: 69.943

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.