MMsINC Database Search


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MMsINC code: MMs00994374

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

Oc1cc(C)c(N2CC(=O)C(c3nc4c(n3C)cccc4)=C2N)cc1

InChI:

InChI=1/C19H18N4O2/c1-11-9-12(24)7-8-14(11)23-10-16(25)17(18(23)20)19-21-13-5-3-4-6-15(13)22(19)2/h3-9,24H,10,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5651 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -3.83271	SlogP: 2.66312	Reactive groups: 1

Topological Properties
Globularity: 0.0822466	Sterimol/B1: 2.77757	Sterimol/B2: 2.95627	Sterimol/B3: 5.23636
Sterimol/B4: 6.07964	Sterimol/L: 17.6699

Surface and Volume Properties
Accessible surface: 576.47	Positive charged surface: 367.358	Negative charged surface: 209.112	Volume: 320.25
Hydrophobic surface: 419.888	Hydrophilic surface: 156.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.