MMsINC Database Search


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MMsINC code: MMs02614443

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

n1c(cc(nc1-c1cccnc1)NCC=C)-c1cccnc1

InChI:

InChI=1/C17H15N5/c1-2-7-20-16-10-15(13-5-3-8-18-11-13)21-17(22-16)14-6-4-9-19-12-14/h2-6,8-12H,1,7H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.522 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -3.45625	SlogP: 3.1985	Reactive groups: 0

Topological Properties
Globularity: 0.0150936	Sterimol/B1: 2.26539	Sterimol/B2: 3.18927	Sterimol/B3: 3.20221
Sterimol/B4: 10.4374	Sterimol/L: 15.2754

Surface and Volume Properties
Accessible surface: 552.369	Positive charged surface: 364.753	Negative charged surface: 176.145	Volume: 287.625
Hydrophobic surface: 403.231	Hydrophilic surface: 149.138

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.