MMsINC Database Search


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MMsINC code: MMs03198484

Type: Neutral
Formula: C₁₉H₁₄N₆O

SMILES:

Oc1[nH]c2c(cccc2)c1N=N\C(=N/c1ncccc1)\c1ncccc1

InChI:

InChI=1/C19H14N6O/c26-19-17(13-7-1-2-8-14(13)22-19)24-25-18(15-9-3-5-11-20-15)23-16-10-4-6-12-21-16/h1-12,22,26H/b23-18+,25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.529 kcal/mol

Physical Properties
Molecular Weight: 342.362 g/mol	logS: -3.71477	SlogP: 4.5257	Reactive groups: 0

Topological Properties
Globularity: 0.0308419	Sterimol/B1: 2.6657	Sterimol/B2: 3.43132	Sterimol/B3: 3.95231
Sterimol/B4: 8.03353	Sterimol/L: 16.3397

Surface and Volume Properties
Accessible surface: 591.04	Positive charged surface: 351.193	Negative charged surface: 233.909	Volume: 319.375
Hydrophobic surface: 486.017	Hydrophilic surface: 105.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.