MMsINC Database Search


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MMsINC code: MMs00998736

Type: Neutral
Formula: C₂₁H₁₈N₆O₂

SMILES:

O=C1N2C(=Nc3c1cccc3)C(=CC=C2)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C21H18N6O2/c28-19(25-11-13-26(14-12-25)21-22-8-4-9-23-21)16-6-3-10-27-18(16)24-17-7-2-1-5-15(17)20(27)29/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.751 kcal/mol

Physical Properties
Molecular Weight: 386.415 g/mol	logS: -4.46405	SlogP: 1.7649	Reactive groups: 0

Topological Properties
Globularity: 0.0693379	Sterimol/B1: 3.42899	Sterimol/B2: 3.55338	Sterimol/B3: 5.32919
Sterimol/B4: 7.06294	Sterimol/L: 18.8959

Surface and Volume Properties
Accessible surface: 626.699	Positive charged surface: 422.102	Negative charged surface: 204.596	Volume: 353.5
Hydrophobic surface: 520.666	Hydrophilic surface: 106.033

Pharmacophoric Properties
Hydrogen bond donors: 0	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.