MMsINC Database Search


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MMsINC code: MMs03873615

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O=C1N2C=C(C=CC2=NC=2N(C(=N)C(=CC1=2)C(=O)N)c1ccc(cc1)C)C

InChI:

InChI=1/C20H17N5O2/c1-11-3-6-13(7-4-11)25-17(21)14(18(22)26)9-15-19(25)23-16-8-5-12(2)10-24(16)20(15)27/h3-10,21H,1-2H3,(H2,22,26)/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.351 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -5.37707	SlogP: 2.12989	Reactive groups: 0

Topological Properties
Globularity: 0.0301069	Sterimol/B1: 2.42336	Sterimol/B2: 2.51348	Sterimol/B3: 3.81828
Sterimol/B4: 11.2221	Sterimol/L: 15.3318

Surface and Volume Properties
Accessible surface: 586.207	Positive charged surface: 335.533	Negative charged surface: 250.674	Volume: 328.75
Hydrophobic surface: 397.898	Hydrophilic surface: 188.309

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.