MMsINC Database Search


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MMsINC code: MMs02896524

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

Oc1ccc(cc1)-c1[nH]c2nccnc2c1CCCC

InChI:

InChI=1/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1228 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.57628	SlogP: 3.67307	Reactive groups: 0

Topological Properties
Globularity: 0.123964	Sterimol/B1: 2.42633	Sterimol/B2: 2.46737	Sterimol/B3: 4.43807
Sterimol/B4: 8.96575	Sterimol/L: 14.2753

Surface and Volume Properties
Accessible surface: 518.162	Positive charged surface: 378.05	Negative charged surface: 140.112	Volume: 266.125
Hydrophobic surface: 385.982	Hydrophilic surface: 132.18

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.