MMsINC Database Search


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MMsINC code: MMs00415053

Type: Tautomer
Formula: C₁₇H₂₁N₅

SMILES:

n12nc(cc1N=C(C)C(C)=C2NCCN)-c1cc(ccc1)C

InChI:

InChI=1/C17H21N5/c1-11-5-4-6-14(9-11)15-10-16-20-13(3)12(2)17(19-8-7-18)22(16)21-15/h4-6,9-10,19H,7-8,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.338 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -3.60971	SlogP: 2.70132	Reactive groups: 0

Topological Properties
Globularity: 0.0158426	Sterimol/B1: 2.23041	Sterimol/B2: 2.55243	Sterimol/B3: 5.59468
Sterimol/B4: 6.40014	Sterimol/L: 14.8944

Surface and Volume Properties
Accessible surface: 566.301	Positive charged surface: 369.628	Negative charged surface: 196.673	Volume: 302.25
Hydrophobic surface: 465.531	Hydrophilic surface: 100.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs00415052
ASINEX-ZINC04966201