MMsINC Database Search


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MMsINC code: MMs01004673

Type: Neutral
Formula: C₂₀H₁₇N₅O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)Nc2nc3cc(NC(=O)CC)ccc3nc12

InChI:

InChI=1/C20H17N5O3/c1-2-16(26)21-13-8-9-14-15(10-13)23-18-17(22-14)19(27)25(20(28)24-18)11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(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)=73.6444 kcal/mol

Physical Properties
Molecular Weight: 375.388 g/mol	logS: -3.77441	SlogP: 3.4326	Reactive groups: 0

Topological Properties
Globularity: 0.0450751	Sterimol/B1: 2.81444	Sterimol/B2: 3.95259	Sterimol/B3: 4.12914
Sterimol/B4: 6.64571	Sterimol/L: 19.2508

Surface and Volume Properties
Accessible surface: 622.838	Positive charged surface: 386.837	Negative charged surface: 236.001	Volume: 340.75
Hydrophobic surface: 399.23	Hydrophilic surface: 223.608

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.