MMsINC Database Search


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MMsINC code: MMs01734649

Type: Tautomer
Formula: C₁₈H₁₇N₅

SMILES:

n1c2cc(Nc3nnc(c4c3cccc4)C)ccc2n(C)c1C

InChI:

InChI=1/C18H17N5/c1-11-14-6-4-5-7-15(14)18(22-21-11)20-13-8-9-17-16(10-13)19-12(2)23(17)3/h4-10H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2998 kcal/mol

Physical Properties
Molecular Weight: 303.369 g/mol	logS: -4.54841	SlogP: 4.23614	Reactive groups: 0

Topological Properties
Globularity: 0.0236456	Sterimol/B1: 2.38414	Sterimol/B2: 2.5307	Sterimol/B3: 3.6931
Sterimol/B4: 7.49016	Sterimol/L: 16.3805

Surface and Volume Properties
Accessible surface: 553.841	Positive charged surface: 338.121	Negative charged surface: 205.45	Volume: 296.375
Hydrophobic surface: 484.054	Hydrophilic surface: 69.787

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

search links for this molecule:

Parent related molecule:

MMs01734648
IBS-ZINC00303216