MMsINC Database Search


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MMsINC code: MMs01643884

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(N1CCc2cc(N\N=C\3/c4c(N=C/3C)cccc4)ccc12)C

InChI:

InChI=1/C19H18N4O/c1-12-19(16-5-3-4-6-17(16)20-12)22-21-15-7-8-18-14(11-15)9-10-23(18)13(2)24/h3-8,11,21H,9-10H2,1-2H3/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.717 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.20488	SlogP: 3.51777	Reactive groups: 0

Topological Properties
Globularity: 0.0109119	Sterimol/B1: 2.12115	Sterimol/B2: 2.42698	Sterimol/B3: 2.86681
Sterimol/B4: 8.50992	Sterimol/L: 17.1482

Surface and Volume Properties
Accessible surface: 572.268	Positive charged surface: 350.519	Negative charged surface: 221.749	Volume: 310.875
Hydrophobic surface: 488.306	Hydrophilic surface: 83.962

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.