MMsINC Database Search


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MMsINC code: MMs02614409

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

n1c(cc(nc1-c1ccncc1)NCC=C)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1886 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -3.42505	SlogP: 3.1985	Reactive groups: 0

Topological Properties
Globularity: 0.0151171	Sterimol/B1: 2.2648	Sterimol/B2: 3.19108	Sterimol/B3: 4.51982
Sterimol/B4: 9.70461	Sterimol/L: 15.2811

Surface and Volume Properties
Accessible surface: 559.697	Positive charged surface: 371.09	Negative charged surface: 182.865	Volume: 288.375
Hydrophobic surface: 413.407	Hydrophilic surface: 146.29

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.