MMsINC Database Search


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MMsINC code: MMs02659107

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

O1c2c(OC1)cc1ncc(-c3nnnn3-c3ccc(cc3)C)c(c1c2)C

InChI:

InChI=1/C19H15N5O2/c1-11-3-5-13(6-4-11)24-19(21-22-23-24)15-9-20-16-8-18-17(25-10-26-18)7-14(16)12(15)2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.463 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -5.23047	SlogP: 3.22304	Reactive groups: 0

Topological Properties
Globularity: 0.0680991	Sterimol/B1: 2.25084	Sterimol/B2: 2.57916	Sterimol/B3: 4.16985
Sterimol/B4: 9.02422	Sterimol/L: 15.8551

Surface and Volume Properties
Accessible surface: 563.352	Positive charged surface: 312.123	Negative charged surface: 214.894	Volume: 313
Hydrophobic surface: 450.85	Hydrophilic surface: 112.502

Pharmacophoric Properties
Hydrogen bond donors: 0	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.