MMsINC Database Search


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MMsINC code: MMs00873569

Type: Neutral
Formula: C₂₃H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccc(cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H17N5/c1-3-7-17(8-4-1)18-11-13-19(14-12-18)27-22-21-15-26-28(23(21)25-16-24-22)20-9-5-2-6-10-20/h1-16H,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.502 kcal/mol

Physical Properties
Molecular Weight: 363.424 g/mol	logS: -7.41079	SlogP: 5.2261	Reactive groups: 0

Topological Properties
Globularity: 0.00870816	Sterimol/B1: 2.59759	Sterimol/B2: 3.04735	Sterimol/B3: 3.41707
Sterimol/B4: 5.52819	Sterimol/L: 21.3158

Surface and Volume Properties
Accessible surface: 635.464	Positive charged surface: 358.625	Negative charged surface: 260.528	Volume: 355.125
Hydrophobic surface: 562.234	Hydrophilic surface: 73.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.