MMsINC Database Search


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MMsINC code: MMs01952830

Type: Neutral
Formula: C₁₉H₁₄N₄O₂

SMILES:

o1c2cccnc2nc1-c1ccc(cc1)CNC(=O)c1cccnc1

InChI:

InChI=1/C19H14N4O2/c24-18(15-3-1-9-20-12-15)22-11-13-5-7-14(8-6-13)19-23-17-16(25-19)4-2-10-21-17/h1-10,12H,11H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.91 kcal/mol

Physical Properties
Molecular Weight: 330.347 g/mol	logS: -5.80792	SlogP: 3.4812	Reactive groups: 0

Topological Properties
Globularity: 0.043025	Sterimol/B1: 3.61543	Sterimol/B2: 3.67703	Sterimol/B3: 3.75723
Sterimol/B4: 5.31527	Sterimol/L: 19.9924

Surface and Volume Properties
Accessible surface: 599.799	Positive charged surface: 381.174	Negative charged surface: 218.626	Volume: 308.25
Hydrophobic surface: 474.901	Hydrophilic surface: 124.898

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.