MMsINC Database Search


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MMsINC code: MMs02364029

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

OCCCNc1nc2c(cc(N)cc2)c2c1cccc2

InChI:

InChI=1/C16H17N3O/c17-11-6-7-15-14(10-11)12-4-1-2-5-13(12)16(19-15)18-8-3-9-20/h1-2,4-7,10,20H,3,8-9,17H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6387 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.67913	SlogP: 2.7645	Reactive groups: 0

Topological Properties
Globularity: 0.0100248	Sterimol/B1: 2.37425	Sterimol/B2: 2.37709	Sterimol/B3: 2.77313
Sterimol/B4: 8.94764	Sterimol/L: 15.8329

Surface and Volume Properties
Accessible surface: 515.948	Positive charged surface: 335.745	Negative charged surface: 163.597	Volume: 267.75
Hydrophobic surface: 369.923	Hydrophilic surface: 146.025

Pharmacophoric Properties
Hydrogen bond donors: 3	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.