MMsINC Database Search


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MMsINC code: MMs00978612

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O=C1CN(C(N)=C1c1[nH]c2c(n1)cccc2)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C19H16N4O3/c1-26-19(25)11-5-4-6-12(9-11)23-10-15(24)16(17(23)20)18-21-13-7-2-3-8-14(13)22-18/h2-9H,10,20H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3732 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -4.52191	SlogP: 2.0661	Reactive groups: 1

Topological Properties
Globularity: 0.0631333	Sterimol/B1: 2.47666	Sterimol/B2: 4.26958	Sterimol/B3: 4.93906
Sterimol/B4: 6.08974	Sterimol/L: 19.8016

Surface and Volume Properties
Accessible surface: 603.53	Positive charged surface: 394.52	Negative charged surface: 209.01	Volume: 319.25
Hydrophobic surface: 441.166	Hydrophilic surface: 162.364

Pharmacophoric Properties
Hydrogen bond donors: 3	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.