MMsINC Database Search


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MMsINC code: MMs00179427

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

[nH]1cc(c2c1cccc2)C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

InChI=1/C19H16N4/c1-12-10-18-14-7-3-5-9-17(14)21-19(23(18)22-12)15-11-20-16-8-4-2-6-13(15)16/h2-11,19-21H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3764 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -4.30733	SlogP: 4.40772	Reactive groups: 0

Topological Properties
Globularity: 0.13251	Sterimol/B1: 2.06078	Sterimol/B2: 2.9551	Sterimol/B3: 4.22838
Sterimol/B4: 9.07998	Sterimol/L: 14.1822

Surface and Volume Properties
Accessible surface: 534.754	Positive charged surface: 311.962	Negative charged surface: 218.23	Volume: 296.375
Hydrophobic surface: 452.132	Hydrophilic surface: 82.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.