MMsINC Database Search


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MMsINC code: MMs02298105

Type: Tautomer
Formula: C₁₈H₁₇N₃

SMILES:

n1c-2c(CCCNc3c-2cccc3)c(N)c2c1cccc2

InChI:

InChI=1/C18H17N3/c19-17-12-6-1-4-10-16(12)21-18-13-7-2-3-9-15(13)20-11-5-8-14(17)18/h1-4,6-7,9-10,20H,5,8,11H2,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.706 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -4.27158	SlogP: 3.84207	Reactive groups: 0

Topological Properties
Globularity: 0.106273	Sterimol/B1: 3.29777	Sterimol/B2: 3.7143	Sterimol/B3: 4.22535
Sterimol/B4: 5.01447	Sterimol/L: 14.18

Surface and Volume Properties
Accessible surface: 481.954	Positive charged surface: 303.497	Negative charged surface: 171.499	Volume: 273.125
Hydrophobic surface: 400.826	Hydrophilic surface: 81.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02298104
NCID-ZINC01660917