MMsINC Database Search


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MMsINC code: MMs01746885

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC

InChI:

InChI=1/C19H18N4O2/c1-3-8-23-18-14(11-13-10-12(2)6-7-15(13)20-18)17(22-23)21-19(24)16-5-4-9-25-16/h4-7,9-11H,3,8H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2505 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -6.42293	SlogP: 4.41462	Reactive groups: 0

Topological Properties
Globularity: 0.020501	Sterimol/B1: 1.97664	Sterimol/B2: 2.45535	Sterimol/B3: 3.21533
Sterimol/B4: 11.5631	Sterimol/L: 16.9756

Surface and Volume Properties
Accessible surface: 618.443	Positive charged surface: 368.351	Negative charged surface: 239.243	Volume: 318.625
Hydrophobic surface: 510.143	Hydrophilic surface: 108.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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.