MMsINC Database Search


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MMsINC code: MMs02070237

Type: Neutral
Formula: C₂₀H₁₇N₅O₄

SMILES:

Oc1cc(ccc1O)-c1nc(c2NC(=O)N(c2n1)c1cc(C)c(cc1)C)C(=O)N

InChI:

InChI=1/C20H17N5O4/c1-9-3-5-12(7-10(9)2)25-19-16(23-20(25)29)15(17(21)28)22-18(24-19)11-4-6-13(26)14(27)8-11/h3-8,26-27H,1-2H3,(H2,21,28)(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.875 kcal/mol

Physical Properties
Molecular Weight: 391.387 g/mol	logS: -5.85318	SlogP: 2.95414	Reactive groups: 0

Topological Properties
Globularity: 0.0059311	Sterimol/B1: 2.13682	Sterimol/B2: 2.51291	Sterimol/B3: 3.53395
Sterimol/B4: 9.29614	Sterimol/L: 16.3853

Surface and Volume Properties
Accessible surface: 621.536	Positive charged surface: 363.132	Negative charged surface: 252.84	Volume: 341.75
Hydrophobic surface: 332.508	Hydrophilic surface: 289.028

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.