MMsINC Database Search


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MMsINC code: MMs00840223

Type: Tautomer
Formula: C₁₅H₁₅N₃

SMILES:

n1c2c(n(CC)c1-c1ccc(N)cc1)cccc2

InChI:

InChI=1/C15H15N3/c1-2-18-14-6-4-3-5-13(14)17-15(18)11-7-9-12(16)10-8-11/h3-10H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4471 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -4.43234	SlogP: 3.5718	Reactive groups: 0

Topological Properties
Globularity: 0.0245913	Sterimol/B1: 2.20424	Sterimol/B2: 2.49506	Sterimol/B3: 3.46368
Sterimol/B4: 7.30131	Sterimol/L: 14.5467

Surface and Volume Properties
Accessible surface: 461.391	Positive charged surface: 284.934	Negative charged surface: 176.458	Volume: 240
Hydrophobic surface: 360.587	Hydrophilic surface: 100.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00840222
CHEMDIV-ZINC00210268