MMsINC Database Search


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MMsINC code: MMs01134856

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C1NC(=NC2=C1CN(CC2)C(=O)CC)Cc1ccccc1

InChI:

InChI=1/C17H19N3O2/c1-2-16(21)20-9-8-14-13(11-20)17(22)19-15(18-14)10-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4271 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.11083	SlogP: 1.65377	Reactive groups: 0

Topological Properties
Globularity: 0.0893335	Sterimol/B1: 2.80832	Sterimol/B2: 3.64141	Sterimol/B3: 4.98749
Sterimol/B4: 5.84912	Sterimol/L: 15.4401

Surface and Volume Properties
Accessible surface: 544.675	Positive charged surface: 376.452	Negative charged surface: 168.223	Volume: 288.5
Hydrophobic surface: 415.598	Hydrophilic surface: 129.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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.