MMsINC Database Search


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MMsINC code: MMs02614364

Type: Neutral
Formula: C₁₈H₁₅N₅

SMILES:

n1c(cc(nc1-c1ccncc1)NCCC#N)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7274 kcal/mol

Physical Properties
Molecular Weight: 301.353 g/mol	logS: -4.47745	SlogP: 3.53118	Reactive groups: 0

Topological Properties
Globularity: 0.00815638	Sterimol/B1: 2.37453	Sterimol/B2: 2.37636	Sterimol/B3: 2.54512
Sterimol/B4: 10.6606	Sterimol/L: 16.0717

Surface and Volume Properties
Accessible surface: 569.588	Positive charged surface: 349.483	Negative charged surface: 209.034	Volume: 301.5
Hydrophobic surface: 413.446	Hydrophilic surface: 156.142

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.