MMsINC Database Search


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MMsINC code: MMs02260610

Type: Tautomer
Formula: C₁₈H₁₇N₅

SMILES:

n1c2c(cccc2)c(cc1)\C=N/NC(NCc1ccccc1)=N

InChI:

InChI=1/C18H17N5/c19-18(21-12-14-6-2-1-3-7-14)23-22-13-15-10-11-20-17-9-5-4-8-16(15)17/h1-11,13H,12H2,(H3,19,21,23)/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4502 kcal/mol

Physical Properties
Molecular Weight: 303.369 g/mol	logS: -4.16867	SlogP: 3.14927	Reactive groups: 0

Topological Properties
Globularity: 0.0592394	Sterimol/B1: 3.15101	Sterimol/B2: 3.27436	Sterimol/B3: 4.32064
Sterimol/B4: 6.4066	Sterimol/L: 17.0278

Surface and Volume Properties
Accessible surface: 572.285	Positive charged surface: 347.813	Negative charged surface: 219.476	Volume: 302.375
Hydrophobic surface: 441.296	Hydrophilic surface: 130.989

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02260609
NCID-ZINC01609408