MMsINC Database Search


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MMsINC code: MMs02411789

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

[nH]1c2c(nc(N)cc2NC(c2ccccc2)c2ccccc2)nc1

InChI:

InChI=1/C19H17N5/c20-16-11-15(18-19(24-16)22-12-21-18)23-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17H,(H4,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0209 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.1479	SlogP: 3.8371	Reactive groups: 0

Topological Properties
Globularity: 0.299288	Sterimol/B1: 2.95835	Sterimol/B2: 3.35343	Sterimol/B3: 5.9341
Sterimol/B4: 8.2092	Sterimol/L: 13.367

Surface and Volume Properties
Accessible surface: 565.213	Positive charged surface: 344.828	Negative charged surface: 220.386	Volume: 307.5
Hydrophobic surface: 415.675	Hydrophilic surface: 149.538

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs02411790
NCID-ZINC04879026