MMsINC Database Search


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MMsINC code: MMs00290241

Type: Neutral
Formula: C₁₉H₁₅N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3cc(NC(=O)c4ccccc4)ccc3nc12)C

InChI:

InChI=1/C19H15N5O3/c1-23-16-15(18(26)24(2)19(23)27)21-13-9-8-12(10-14(13)22-16)20-17(25)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3124 kcal/mol

Physical Properties
Molecular Weight: 361.361 g/mol	logS: -3.45929	SlogP: 2.5239	Reactive groups: 0

Topological Properties
Globularity: 0.0111467	Sterimol/B1: 2.02665	Sterimol/B2: 2.06611	Sterimol/B3: 3.18298
Sterimol/B4: 8.04205	Sterimol/L: 19.2517

Surface and Volume Properties
Accessible surface: 593.81	Positive charged surface: 377.976	Negative charged surface: 215.834	Volume: 324.125
Hydrophobic surface: 437.797	Hydrophilic surface: 156.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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.