MMsINC Database Search


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MMsINC code: MMs03427053

Type: Neutral
Formula: C₁₇H₂₃N₅

SMILES:

n1c(N)c2c3cc(n(c3ccc2nc1N)C(C)C)C(C)(C)C

InChI:

InChI=1/C17H23N5/c1-9(2)22-12-7-6-11-14(15(18)21-16(19)20-11)10(12)8-13(22)17(3,4)5/h6-9H,1-5H3,(H4,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.961 kcal/mol

Physical Properties
Molecular Weight: 297.406 g/mol	logS: -4.24621	SlogP: 3.7228	Reactive groups: 0

Topological Properties
Globularity: 0.0869594	Sterimol/B1: 2.21965	Sterimol/B2: 2.38039	Sterimol/B3: 4.87605
Sterimol/B4: 7.46242	Sterimol/L: 14.2104

Surface and Volume Properties
Accessible surface: 517.639	Positive charged surface: 344.252	Negative charged surface: 162.849	Volume: 301.125
Hydrophobic surface: 258.462	Hydrophilic surface: 259.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.