MMsINC Database Search


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MMsINC code: MMs00833971

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

OC(=O)c1cc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C19H15N5O2/c1-12-5-7-15(8-6-12)24-18-16(10-22-24)17(20-11-21-18)23-14-4-2-3-13(9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2244 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -5.42773	SlogP: 3.56572	Reactive groups: 0

Topological Properties
Globularity: 0.0266343	Sterimol/B1: 3.01511	Sterimol/B2: 3.21188	Sterimol/B3: 3.83853
Sterimol/B4: 5.85713	Sterimol/L: 18.348

Surface and Volume Properties
Accessible surface: 595.258	Positive charged surface: 368.881	Negative charged surface: 220.427	Volume: 320
Hydrophobic surface: 427.504	Hydrophilic surface: 167.754

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

MMs00833972
CHEMDIV-ZINC00122985