MMsINC Database Search


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MMsINC code: MMs03411200

Type: Neutral
Formula: C₂₁H₁₈N₆O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)-c1c2ncccc2[nH]c1)C

InChI:

InChI=1/C21H18N6O/c1-3-27-19-13(6-4-11-23-19)21(28)26(2)17-9-8-15(25-20(17)27)14-12-24-16-7-5-10-22-18(14)16/h4-12,24H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.525 kcal/mol

Physical Properties
Molecular Weight: 370.416 g/mol	logS: -3.18384	SlogP: 3.7679	Reactive groups: 0

Topological Properties
Globularity: 0.156706	Sterimol/B1: 2.45226	Sterimol/B2: 4.73463	Sterimol/B3: 6.0989
Sterimol/B4: 7.30694	Sterimol/L: 15.055

Surface and Volume Properties
Accessible surface: 598.394	Positive charged surface: 404.916	Negative charged surface: 193.478	Volume: 347.125
Hydrophobic surface: 461.715	Hydrophilic surface: 136.679

Pharmacophoric Properties
Hydrogen bond donors: 1	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.