MMsINC Database Search


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MMsINC code: MMs02650121

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O=C1N(c2c(n[nH]c2C)C)C(=O)c2c3c1ccc(c3ccc2)C(=O)C

InChI:

InChI=1/C19H15N3O3/c1-9-17(10(2)21-20-9)22-18(24)14-6-4-5-13-12(11(3)23)7-8-15(16(13)14)19(22)25/h4-8H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.326 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -5.01156	SlogP: 3.18294	Reactive groups: 0

Topological Properties
Globularity: 0.139048	Sterimol/B1: 2.08262	Sterimol/B2: 4.11895	Sterimol/B3: 5.87228
Sterimol/B4: 7.21159	Sterimol/L: 15.4427

Surface and Volume Properties
Accessible surface: 537.814	Positive charged surface: 291.567	Negative charged surface: 236.256	Volume: 303.25
Hydrophobic surface: 398.612	Hydrophilic surface: 139.202

Pharmacophoric Properties
Hydrogen bond donors: 2	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.