MMsINC Database Search


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MMsINC code: MMs02614054

Type: Tautomer
Formula: C₁₇H₁₉N₅

SMILES:

n1cc(cnc1NCCCn1ccnc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H19N5/c1-14-3-5-15(6-4-14)16-11-20-17(21-12-16)19-7-2-9-22-10-8-18-13-22/h3-6,8,10-13H,2,7,9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0347 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.08058	SlogP: 3.41712	Reactive groups: 0

Topological Properties
Globularity: 0.0169531	Sterimol/B1: 3.35968	Sterimol/B2: 3.46708	Sterimol/B3: 3.74993
Sterimol/B4: 4.46034	Sterimol/L: 20.6995

Surface and Volume Properties
Accessible surface: 584.909	Positive charged surface: 420.642	Negative charged surface: 153.365	Volume: 298.5
Hydrophobic surface: 494.024	Hydrophilic surface: 90.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02614053
PEAKDALE-ZINC01736357