MMsINC Database Search


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MMsINC code: MMs03217362

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

n1c2c(ccc(N)c2)c(Nc2ccc(N)cc2)c2c1cc(N)cc2

InChI:

InChI=1/C19H17N5/c20-11-1-5-14(6-2-11)23-19-15-7-3-12(21)9-17(15)24-18-10-13(22)4-8-16(18)19/h1-10H,20-22H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.747 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -4.60306	SlogP: 3.8782	Reactive groups: 0

Topological Properties
Globularity: 0.139004	Sterimol/B1: 3.31003	Sterimol/B2: 4.58335	Sterimol/B3: 6.10102
Sterimol/B4: 7.6256	Sterimol/L: 13.4524

Surface and Volume Properties
Accessible surface: 548.763	Positive charged surface: 359.902	Negative charged surface: 183.944	Volume: 304.625
Hydrophobic surface: 325.936	Hydrophilic surface: 222.827

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 1	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.