MMsINC Database Search


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MMsINC code: MMs01004677

Type: Neutral
Formula: C₂₀H₁₇N₅O₃

SMILES:

O=C1N(CCc2ccccc2)C(=O)Nc2nc3cc(NC(=O)C)ccc3nc12

InChI:

InChI=1/C20H17N5O3/c1-12(26)21-14-7-8-15-16(11-14)23-18-17(22-15)19(27)25(20(28)24-18)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,21,26)(H,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1824 kcal/mol

Physical Properties
Molecular Weight: 375.388 g/mol	logS: -3.63411	SlogP: 2.81857	Reactive groups: 0

Topological Properties
Globularity: 0.0100663	Sterimol/B1: 2.56202	Sterimol/B2: 3.00626	Sterimol/B3: 3.53187
Sterimol/B4: 5.66674	Sterimol/L: 21.4786

Surface and Volume Properties
Accessible surface: 622.733	Positive charged surface: 368.05	Negative charged surface: 254.683	Volume: 339.875
Hydrophobic surface: 419.554	Hydrophilic surface: 203.179

Pharmacophoric Properties
Hydrogen bond donors: 2	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.