MMsINC Database Search


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MMsINC code: MMs01058608

Type: Neutral
Formula: C₁₉H₁₆N₆O₃

SMILES:

O=C1N(N=Cc2c1[nH]c1c2cccc1)CC(=O)Nc1ccc(nc1)NC(=O)C

InChI:

InChI=1/C19H16N6O3/c1-11(26)22-16-7-6-12(8-20-16)23-17(27)10-25-19(28)18-14(9-21-25)13-4-2-3-5-15(13)24-18/h2-9,24H,10H2,1H3,(H,23,27)(H,20,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.142 kcal/mol

Physical Properties
Molecular Weight: 376.376 g/mol	logS: -3.48848	SlogP: 1.9497	Reactive groups: 0

Topological Properties
Globularity: 0.052354	Sterimol/B1: 2.49028	Sterimol/B2: 3.56646	Sterimol/B3: 4.32385
Sterimol/B4: 6.8556	Sterimol/L: 20.4558

Surface and Volume Properties
Accessible surface: 637.4	Positive charged surface: 398.094	Negative charged surface: 233.277	Volume: 336.75
Hydrophobic surface: 419.806	Hydrophilic surface: 217.594

Pharmacophoric Properties
Hydrogen bond donors: 3	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.