MMsINC Database Search


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MMsINC code: MMs01629197

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NNC(=O)c1ccc(cc1)CC)C

InChI:

InChI=1/C19H18N4O3/c1-3-12-8-10-13(11-9-12)17(24)20-21-18(25)16-14-6-4-5-7-15(14)19(26)23(2)22-16/h4-11H,3H2,1-2H3,(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.219 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -5.29956	SlogP: 1.49987	Reactive groups: 0

Topological Properties
Globularity: 0.00989613	Sterimol/B1: 2.02717	Sterimol/B2: 3.44787	Sterimol/B3: 4.93277
Sterimol/B4: 6.01053	Sterimol/L: 19.2642

Surface and Volume Properties
Accessible surface: 630.804	Positive charged surface: 381.411	Negative charged surface: 249.393	Volume: 327.875
Hydrophobic surface: 461.466	Hydrophilic surface: 169.338

Pharmacophoric Properties
Hydrogen bond donors: 2	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.