MMsINC Database Search


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MMsINC code: MMs03191226

Type: Neutral
Formula: C₂₂H₂₀N₆O

SMILES:

O=C(N\N=C\c1c(n(nc1C)-c1ccccc1)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C22H20N6O/c1-15-19(16(2)28(27-15)18-11-7-4-8-12-18)14-23-26-22(29)21-13-20(24-25-21)17-9-5-3-6-10-17/h3-14H,1-2H3,(H,24,25)(H,26,29)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.065 kcal/mol

Physical Properties
Molecular Weight: 384.443 g/mol	logS: -5.30298	SlogP: 3.64314	Reactive groups: 0

Topological Properties
Globularity: 0.00684458	Sterimol/B1: 2.29071	Sterimol/B2: 2.51231	Sterimol/B3: 3.1125
Sterimol/B4: 6.59836	Sterimol/L: 23.8968

Surface and Volume Properties
Accessible surface: 687.023	Positive charged surface: 381.737	Negative charged surface: 305.286	Volume: 373.75
Hydrophobic surface: 536.484	Hydrophilic surface: 150.539

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.