MMsINC Database Search


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MMsINC code: MMs03865617

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C1Nc2c(N(c3ncccc13)C1CC1)cccc2C

InChI:

InChI=1/C16H15N3O/c1-10-4-2-6-13-14(10)18-16(20)12-5-3-9-17-15(12)19(13)11-7-8-11/h2-6,9,11H,7-8H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.838 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.22661	SlogP: 3.25622	Reactive groups: 0

Topological Properties
Globularity: 0.206271	Sterimol/B1: 3.59519	Sterimol/B2: 4.00303	Sterimol/B3: 4.1458
Sterimol/B4: 6.1606	Sterimol/L: 11.8018

Surface and Volume Properties
Accessible surface: 474.179	Positive charged surface: 294.722	Negative charged surface: 179.457	Volume: 257.75
Hydrophobic surface: 383.121	Hydrophilic surface: 91.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.