MMsINC Database Search


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MMsINC code: MMs02046172

Type: Neutral
Formula: C₂₁H₂₀N₆O

SMILES:

O=C(NNc1ncnc2n(ncc12)-c1ccc(cc1C)C)c1cc(ccc1)C

InChI:

InChI=1/C21H20N6O/c1-13-5-4-6-16(10-13)21(28)26-25-19-17-11-24-27(20(17)23-12-22-19)18-8-7-14(2)9-15(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)=123.196 kcal/mol

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

Topological Properties
Globularity: 0.0141522	Sterimol/B1: 2.77008	Sterimol/B2: 3.5271	Sterimol/B3: 3.61266
Sterimol/B4: 5.51598	Sterimol/L: 21.8337

Surface and Volume Properties
Accessible surface: 657.159	Positive charged surface: 407.952	Negative charged surface: 243.824	Volume: 360.625
Hydrophobic surface: 530.036	Hydrophilic surface: 127.123

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.