MMsINC Database Search


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MMsINC code: MMs00083558

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(Nc1cc2nn(nc2cc1C)-c1ccc(cc1)C)c1cccnc1

InChI:

InChI=1/C20H17N5O/c1-13-5-7-16(8-6-13)25-23-18-10-14(2)17(11-19(18)24-25)22-20(26)15-4-3-9-21-12-15/h3-12H,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.035 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -4.22077	SlogP: 3.68464	Reactive groups: 0

Topological Properties
Globularity: 0.00674574	Sterimol/B1: 2.5207	Sterimol/B2: 2.595	Sterimol/B3: 3.71406
Sterimol/B4: 6.90123	Sterimol/L: 20.3052

Surface and Volume Properties
Accessible surface: 617.927	Positive charged surface: 365.182	Negative charged surface: 252.745	Volume: 328.5
Hydrophobic surface: 526.6	Hydrophilic surface: 91.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.