MMsINC Database Search


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MMsINC code: MMs00415430

Type: Tautomer
Formula: C₁₇H₂₁N₇

SMILES:

n1c(nc2n(nnc2c1N1CCN(CC1)C)Cc1ccccc1)C

InChI:

InChI=1/C17H21N7/c1-13-18-16(23-10-8-22(2)9-11-23)15-17(19-13)24(21-20-15)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.679 kcal/mol

Physical Properties
Molecular Weight: 323.404 g/mol	logS: -2.76362	SlogP: 1.59622	Reactive groups: 0

Topological Properties
Globularity: 0.0843076	Sterimol/B1: 2.19483	Sterimol/B2: 3.69259	Sterimol/B3: 4.51483
Sterimol/B4: 8.62452	Sterimol/L: 16.0513

Surface and Volume Properties
Accessible surface: 580.79	Positive charged surface: 430.36	Negative charged surface: 150.43	Volume: 316.625
Hydrophobic surface: 493.079	Hydrophilic surface: 87.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00415429
ASINEX-ZINC04966660