MMsINC Database Search


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MMsINC code: MMs02046156

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1cc(ccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C20H18N6O/c1-13-5-3-7-15(9-13)20(27)25-24-18-17-11-23-26(19(17)22-12-21-18)16-8-4-6-14(2)10-16/h3-12H,1-2H3,(H,25,27)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.94 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -5.97921	SlogP: 3.18924	Reactive groups: 0

Topological Properties
Globularity: 0.00938015	Sterimol/B1: 2.75992	Sterimol/B2: 2.95016	Sterimol/B3: 3.44793
Sterimol/B4: 5.86873	Sterimol/L: 21.3817

Surface and Volume Properties
Accessible surface: 639.57	Positive charged surface: 388.277	Negative charged surface: 246.006	Volume: 341.875
Hydrophobic surface: 513.075	Hydrophilic surface: 126.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.