MMsINC Database Search


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MMsINC code: MMs02046173

Type: Neutral
Formula: C₂₁H₂₀N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccc(cc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H20N6O/c1-13-4-7-16(8-5-13)21(28)26-25-19-17-11-24-27(20(17)23-12-22-19)18-9-6-14(2)10-15(18)3/h4-12H,1-3H3,(H,26,28)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.189 kcal/mol

Physical Properties
Molecular Weight: 372.432 g/mol	logS: -6.13968	SlogP: 3.49766	Reactive groups: 0

Topological Properties
Globularity: 0.0143709	Sterimol/B1: 3.00653	Sterimol/B2: 3.34509	Sterimol/B3: 3.34627
Sterimol/B4: 5.5134	Sterimol/L: 21.963

Surface and Volume Properties
Accessible surface: 661.706	Positive charged surface: 409.601	Negative charged surface: 246.911	Volume: 360.375
Hydrophobic surface: 536.145	Hydrophilic surface: 125.561

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.