MMsINC Database Search


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MMsINC code: MMs01061918

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(NCc1ccccc1)CCC=1C(=Nn2c(nnc2)C=1C)C

InChI:

InChI=1/C17H19N5O/c1-12-15(13(2)21-22-11-19-20-17(12)22)8-9-16(23)18-10-14-6-4-3-5-7-14/h3-7,11H,8-10H2,1-2H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.668 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -2.61368	SlogP: 2.6522	Reactive groups: 0

Topological Properties
Globularity: 0.0740479	Sterimol/B1: 2.26603	Sterimol/B2: 3.41963	Sterimol/B3: 4.435
Sterimol/B4: 7.29237	Sterimol/L: 17.4234

Surface and Volume Properties
Accessible surface: 573.759	Positive charged surface: 348.141	Negative charged surface: 225.618	Volume: 303
Hydrophobic surface: 453.729	Hydrophilic surface: 120.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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.