MMsINC Database Search


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MMsINC code: MMs01942957

Type: Neutral
Formula: C₁₇H₂₃N₅

SMILES:

n12nc3nc(cc(c3c1N=C(C=C2NC(C)C)CCC)C)C

InChI:

InChI=1/C17H23N5/c1-6-7-13-9-14(18-10(2)3)22-17(20-13)15-11(4)8-12(5)19-16(15)21-22/h8-10,18H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4183 kcal/mol

Physical Properties
Molecular Weight: 297.406 g/mol	logS: -5.01662	SlogP: 3.73074	Reactive groups: 0

Topological Properties
Globularity: 0.0443009	Sterimol/B1: 2.22902	Sterimol/B2: 3.25147	Sterimol/B3: 3.38266
Sterimol/B4: 10.8189	Sterimol/L: 14.7559

Surface and Volume Properties
Accessible surface: 580.548	Positive charged surface: 393.744	Negative charged surface: 181.116	Volume: 310
Hydrophobic surface: 449.507	Hydrophilic surface: 131.041

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.