MMsINC Database Search


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MMsINC code: MMs00270048

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1CC(Cc2n(ncc12)-c1nc(cc(n1)C)C)c1ccccc1

InChI:

InChI=1/C19H18N4O/c1-12-8-13(2)22-19(21-12)23-17-9-15(14-6-4-3-5-7-14)10-18(24)16(17)11-20-23/h3-8,11,15H,9-10H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4984 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -3.89772	SlogP: 3.19181	Reactive groups: 0

Topological Properties
Globularity: 0.0645378	Sterimol/B1: 2.19182	Sterimol/B2: 3.65201	Sterimol/B3: 3.8361
Sterimol/B4: 9.46818	Sterimol/L: 15.0914

Surface and Volume Properties
Accessible surface: 570.978	Positive charged surface: 356.025	Negative charged surface: 214.953	Volume: 310.5
Hydrophobic surface: 483.743	Hydrophilic surface: 87.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.