MMsINC Database Search


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MMsINC code: MMs00427497

Type: Neutral
Formula: C₁₈H₁₈N₄O₄

SMILES:

o1nc(nc1C(NC(=O)c1cccnc1)C)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H18N4O4/c1-11(20-17(23)13-5-4-8-19-10-13)18-21-16(22-26-18)12-6-7-14(24-2)15(9-12)25-3/h4-11H,1-3H3,(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.512 kcal/mol

Physical Properties
Molecular Weight: 354.366 g/mol	logS: -4.26759	SlogP: 2.7353	Reactive groups: 0

Topological Properties
Globularity: 0.0633876	Sterimol/B1: 2.05426	Sterimol/B2: 2.33701	Sterimol/B3: 6.2664
Sterimol/B4: 7.00944	Sterimol/L: 19.632

Surface and Volume Properties
Accessible surface: 629.499	Positive charged surface: 439.943	Negative charged surface: 189.556	Volume: 328.125
Hydrophobic surface: 493.81	Hydrophilic surface: 135.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.