MMsINC Database Search


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MMsINC code: MMs00310840

Type: Tautomer
Formula: C₂₁H₁₈N₆

SMILES:

[nH]1c2cc(ccc2nc1-c1ccc(N)cc1)-c1nc2cc(N)ccc2n1C

InChI:

InChI=1/C21H18N6/c1-27-19-9-7-15(23)11-18(19)26-21(27)13-4-8-16-17(10-13)25-20(24-16)12-2-5-14(22)6-3-12/h2-11H,22-23H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9838 kcal/mol

Physical Properties
Molecular Weight: 354.417 g/mol	logS: -6.93137	SlogP: 4.3072	Reactive groups: 0

Topological Properties
Globularity: 0.00866076	Sterimol/B1: 2.11349	Sterimol/B2: 2.17315	Sterimol/B3: 3.41449
Sterimol/B4: 6.96797	Sterimol/L: 21.2514

Surface and Volume Properties
Accessible surface: 615.411	Positive charged surface: 397.302	Negative charged surface: 218.109	Volume: 341
Hydrophobic surface: 438.409	Hydrophilic surface: 177.002

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs00310839
ASINEX-ZINC04149096