MMsINC Database Search


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MMsINC code: MMs01834039

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(N\N=C\c1c(n(nc1C)-c1ccccc1)C)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C20H18N6O/c1-13-17(14(2)26(25-13)16-6-4-3-5-7-16)11-23-24-20(27)15-8-9-18-19(10-15)22-12-21-18/h3-12H,1-2H3,(H,21,22)(H,24,27)/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.895 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -4.73854	SlogP: 3.12934	Reactive groups: 0

Topological Properties
Globularity: 0.00963775	Sterimol/B1: 2.27983	Sterimol/B2: 2.48856	Sterimol/B3: 3.13156
Sterimol/B4: 7.15434	Sterimol/L: 22.0193

Surface and Volume Properties
Accessible surface: 637.409	Positive charged surface: 386.121	Negative charged surface: 251.287	Volume: 342.75
Hydrophobic surface: 497.6	Hydrophilic surface: 139.809

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.