MMsINC Database Search


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MMsINC code: MMs01583332

Type: Neutral
Formula: C₂₂H₁₇N₅O₂

SMILES:

O=C/1N(N=C(C)\C\1=C\c1c2n(nc1C)-c1c(cccc1)C(=O)N2)c1ccccc1

InChI:

InChI=1/C22H17N5O2/c1-13-17(20-23-21(28)16-10-6-7-11-19(16)27(20)25-13)12-18-14(2)24-26(22(18)29)15-8-4-3-5-9-15/h3-12H,1-2H3,(H,23,28)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.56 kcal/mol

Physical Properties
Molecular Weight: 383.411 g/mol	logS: -5.56158	SlogP: 3.55252	Reactive groups: 0

Topological Properties
Globularity: 0.136718	Sterimol/B1: 2.26151	Sterimol/B2: 2.30814	Sterimol/B3: 6.47746
Sterimol/B4: 9.5577	Sterimol/L: 15.8928

Surface and Volume Properties
Accessible surface: 628.841	Positive charged surface: 345.261	Negative charged surface: 283.58	Volume: 355.875
Hydrophobic surface: 529.726	Hydrophilic surface: 99.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.