MMsINC Database Search


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MMsINC code: MMs02057999

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O=C1Nc2c(nc(nc2C(=O)N)-c2ccccc2)N1c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5026 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -6.57708	SlogP: 3.54294	Reactive groups: 0

Topological Properties
Globularity: 0.00478897	Sterimol/B1: 2.10294	Sterimol/B2: 2.51201	Sterimol/B3: 4.1554
Sterimol/B4: 8.4284	Sterimol/L: 15.5915

Surface and Volume Properties
Accessible surface: 594.776	Positive charged surface: 335.943	Negative charged surface: 253.547	Volume: 332.625
Hydrophobic surface: 402.428	Hydrophilic surface: 192.348

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.