MMsINC Database Search


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MMsINC code: MMs01340171

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O(CC(=O)N1CCC(CC1)C)c1ncnc2c1cccc2

InChI:

InChI=1/C16H19N3O2/c1-12-6-8-19(9-7-12)15(20)10-21-16-13-4-2-3-5-14(13)17-11-18-16/h2-5,11-12H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5327 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.83201	SlogP: 2.2671	Reactive groups: 0

Topological Properties
Globularity: 0.0326656	Sterimol/B1: 2.50016	Sterimol/B2: 4.32329	Sterimol/B3: 4.70533
Sterimol/B4: 4.81566	Sterimol/L: 17.1507

Surface and Volume Properties
Accessible surface: 535.547	Positive charged surface: 382.412	Negative charged surface: 148.255	Volume: 279.875
Hydrophobic surface: 407.146	Hydrophilic surface: 128.401

Pharmacophoric Properties
Hydrogen bond donors: 0	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.