MMsINC Database Search


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MMsINC code: MMs00128145

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C)c1cc(NC(=O)CN2C=Nc3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C17H15N3O3/c1-23-13-6-4-5-12(9-13)19-16(21)10-20-11-18-15-8-3-2-7-14(15)17(20)22/h2-9,11H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8609 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.02855	SlogP: 2.4495	Reactive groups: 0

Topological Properties
Globularity: 0.0517998	Sterimol/B1: 3.29939	Sterimol/B2: 4.00452	Sterimol/B3: 4.46656
Sterimol/B4: 4.67701	Sterimol/L: 18.3739

Surface and Volume Properties
Accessible surface: 551.509	Positive charged surface: 358.151	Negative charged surface: 193.358	Volume: 287.375
Hydrophobic surface: 432.294	Hydrophilic surface: 119.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.