MMsINC Database Search


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MMsINC code: MMs02070236

Type: Neutral
Formula: C₂₀H₁₇N₅O₃

SMILES:

Oc1ccc(cc1)-c1nc(c2NC(=O)N(c2n1)c1cc(C)c(cc1)C)C(=O)N

InChI:

InChI=1/C20H17N5O3/c1-10-3-6-13(9-11(10)2)25-19-16(23-20(25)28)15(17(21)27)22-18(24-19)12-4-7-14(26)8-5-12/h3-9,26H,1-2H3,(H2,21,27)(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7526 kcal/mol

Physical Properties
Molecular Weight: 375.388 g/mol	logS: -6.21513	SlogP: 3.24854	Reactive groups: 0

Topological Properties
Globularity: 0.00553843	Sterimol/B1: 2.1854	Sterimol/B2: 2.54784	Sterimol/B3: 3.89326
Sterimol/B4: 9.03522	Sterimol/L: 15.7697

Surface and Volume Properties
Accessible surface: 607.328	Positive charged surface: 350.131	Negative charged surface: 251.912	Volume: 339.125
Hydrophobic surface: 364.097	Hydrophilic surface: 243.231

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.