MMsINC Database Search


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MMsINC code: MMs00896538

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O=C1N=C2N(N(c3c2cccc3)C(C(=O)NCc2ncccc2)C)C(=C1)C

InChI:

InChI=1/C20H19N5O2/c1-13-11-18(26)23-19-16-8-3-4-9-17(16)25(24(13)19)14(2)20(27)22-12-15-7-5-6-10-21-15/h3-11,14H,12H2,1-2H3,(H,22,27)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.251 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -3.74836	SlogP: 2.2805	Reactive groups: 0

Topological Properties
Globularity: 0.0883515	Sterimol/B1: 3.13653	Sterimol/B2: 3.63708	Sterimol/B3: 4.27516
Sterimol/B4: 8.74156	Sterimol/L: 16.3984

Surface and Volume Properties
Accessible surface: 611.08	Positive charged surface: 359.193	Negative charged surface: 251.887	Volume: 341.875
Hydrophobic surface: 470.736	Hydrophilic surface: 140.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.