MMsINC Database Search


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MMsINC code: MMs02195620

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)Cc1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C19H15N5O2/c25-17(11-13-10-16(22-21-13)12-6-2-1-3-7-12)23-24-18-14-8-4-5-9-15(14)20-19(18)26/h1-10H,11H2,(H,21,22)(H,23,25)(H,20,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.427 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -5.23349	SlogP: 2.09177	Reactive groups: 0

Topological Properties
Globularity: 0.0375882	Sterimol/B1: 3.18531	Sterimol/B2: 4.10969	Sterimol/B3: 4.39653
Sterimol/B4: 5.17609	Sterimol/L: 19.6865

Surface and Volume Properties
Accessible surface: 613.018	Positive charged surface: 341.374	Negative charged surface: 271.644	Volume: 317.875
Hydrophobic surface: 401.551	Hydrophilic surface: 211.467

Pharmacophoric Properties
Hydrogen bond donors: 4	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.