MMsINC Database Search


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MMsINC code: MMs02614348

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1c(cc(nc1-c1ncccc1)NCCC#N)-c1ccccc1

InChI:

InChI=1/C18H15N5/c19-10-6-12-21-17-13-16(14-7-2-1-3-8-14)22-18(23-17)15-9-4-5-11-20-15/h1-5,7-9,11,13H,6,12H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0029 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -4.44625	SlogP: 3.53118	Reactive groups: 0

Topological Properties
Globularity: 0.00762066	Sterimol/B1: 2.37411	Sterimol/B2: 2.37629	Sterimol/B3: 2.4907
Sterimol/B4: 10.7124	Sterimol/L: 16.3249

Surface and Volume Properties
Accessible surface: 579.837	Positive charged surface: 348.717	Negative charged surface: 225.585	Volume: 299.25
Hydrophobic surface: 423.23	Hydrophilic surface: 156.607

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.