MMsINC Database Search


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MMsINC code: MMs02189748

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1ccccc1-c1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C16H15N3O/c1-2-15(20)17-12-8-4-3-7-11(12)16-18-13-9-5-6-10-14(13)19-16/h3-10H,2H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4316 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.90146	SlogP: 3.5784	Reactive groups: 0

Topological Properties
Globularity: 0.0164222	Sterimol/B1: 2.55161	Sterimol/B2: 2.55794	Sterimol/B3: 3.071
Sterimol/B4: 9.31365	Sterimol/L: 14.1064

Surface and Volume Properties
Accessible surface: 506.642	Positive charged surface: 311.09	Negative charged surface: 195.552	Volume: 259.25
Hydrophobic surface: 429.92	Hydrophilic surface: 76.722

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.