MMsINC Database Search


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MMsINC code: MMs01794089

Type: Neutral
Formula: C₂₁H₁₄N₄O₃

SMILES:

O=C1Nc2n(-c3c1cccc3)c1nc3c(nc1c2C(OCC=C)=O)cccc3

InChI:

InChI=1/C21H14N4O3/c1-2-11-28-21(27)16-17-19(23-14-9-5-4-8-13(14)22-17)25-15-10-6-3-7-12(15)20(26)24-18(16)25/h2-10H,1,11H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.848 kcal/mol

Physical Properties
Molecular Weight: 370.368 g/mol	logS: -5.88398	SlogP: 3.4822	Reactive groups: 0

Topological Properties
Globularity: 0.0408325	Sterimol/B1: 2.37391	Sterimol/B2: 4.8755	Sterimol/B3: 5.877
Sterimol/B4: 8.62328	Sterimol/L: 15.8161

Surface and Volume Properties
Accessible surface: 615.91	Positive charged surface: 315.888	Negative charged surface: 300.023	Volume: 332.5
Hydrophobic surface: 419.054	Hydrophilic surface: 196.856

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.