MMsINC Database Search


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MMsINC code: MMs00966543

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C1N(C(Nc2cccnc2)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C19H16N4O/c1-13-8-9-17(21-11-13)23-18(22-14-5-4-10-20-12-14)15-6-2-3-7-16(15)19(23)24/h2-12,18,22H,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8721 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -2.79826	SlogP: 3.65162	Reactive groups: 0

Topological Properties
Globularity: 0.0711425	Sterimol/B1: 3.16682	Sterimol/B2: 3.18839	Sterimol/B3: 4.24041
Sterimol/B4: 8.51229	Sterimol/L: 14.7148

Surface and Volume Properties
Accessible surface: 546.161	Positive charged surface: 354.176	Negative charged surface: 191.985	Volume: 304.375
Hydrophobic surface: 463.849	Hydrophilic surface: 82.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.