MMsINC Database Search


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MMsINC code: MMs00271463

Type: Neutral
Formula: C₂₀H₂₁N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2NCCc1ccccc1)C)C)C

InChI:

InChI=1/C20H21N5/c1-13-11-14(2)22-19-18(13)20-23-15(3)12-17(25(20)24-19)21-10-9-16-7-5-4-6-8-16/h4-8,11-12,21H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.443 kcal/mol

Physical Properties
Molecular Weight: 331.423 g/mol	logS: -5.47458	SlogP: 3.78481	Reactive groups: 0

Topological Properties
Globularity: 0.0319729	Sterimol/B1: 3.61618	Sterimol/B2: 3.62123	Sterimol/B3: 4.09196
Sterimol/B4: 7.20533	Sterimol/L: 18.8293

Surface and Volume Properties
Accessible surface: 628.784	Positive charged surface: 387.425	Negative charged surface: 236.072	Volume: 336.25
Hydrophobic surface: 552.926	Hydrophilic surface: 75.858

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.