MMsINC Database Search


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MMsINC code: MMs02819800

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NCc1cccnc1)CCCc1ccc(N)cc1

InChI:

InChI=1/C16H19N3O/c17-15-8-6-13(7-9-15)3-1-5-16(20)19-12-14-4-2-10-18-11-14/h2,4,6-11H,1,3,5,12,17H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.993 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.22026	SlogP: 2.56927	Reactive groups: 0

Topological Properties
Globularity: 0.0352263	Sterimol/B1: 2.65409	Sterimol/B2: 3.24893	Sterimol/B3: 3.47629
Sterimol/B4: 4.75901	Sterimol/L: 19.3021

Surface and Volume Properties
Accessible surface: 554.205	Positive charged surface: 389.728	Negative charged surface: 164.476	Volume: 275.625
Hydrophobic surface: 426.596	Hydrophilic surface: 127.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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.