MMsINC Database Search


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MMsINC code: MMs00784036

Type: Neutral
Formula: C₁₉H₁₉N₇

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C/c1ccc(N(C)C)cc1)cccc2C

InChI:

InChI=1/C19H19N7/c1-12-5-4-6-15-16(12)21-18-17(15)23-25-19(22-18)24-20-11-13-7-9-14(10-8-13)26(2)3/h4-11H,1-3H3,(H2,21,22,24,25)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.439 kcal/mol

Physical Properties
Molecular Weight: 345.41 g/mol	logS: -5.46209	SlogP: 3.32652	Reactive groups: 0

Topological Properties
Globularity: 0.0147747	Sterimol/B1: 2.22153	Sterimol/B2: 2.25443	Sterimol/B3: 3.79755
Sterimol/B4: 8.25638	Sterimol/L: 18.8249

Surface and Volume Properties
Accessible surface: 623.585	Positive charged surface: 414.517	Negative charged surface: 203.068	Volume: 335.625
Hydrophobic surface: 484.839	Hydrophilic surface: 138.746

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.