MMsINC Database Search


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MMsINC code: MMs00170243

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)-c1ccncc1)c1ccc(N)cc1

InChI:

InChI=1/C19H15N5O/c20-14-3-1-13(2-4-14)19(25)22-15-5-6-16-17(11-15)24-18(23-16)12-7-9-21-10-8-12/h1-11H,20H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.706 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.92297	SlogP: 3.4594	Reactive groups: 0

Topological Properties
Globularity: 0.00851859	Sterimol/B1: 2.097	Sterimol/B2: 3.35985	Sterimol/B3: 3.52679
Sterimol/B4: 6.5762	Sterimol/L: 19.9348

Surface and Volume Properties
Accessible surface: 583.434	Positive charged surface: 370.38	Negative charged surface: 213.054	Volume: 308.125
Hydrophobic surface: 435.655	Hydrophilic surface: 147.779

Pharmacophoric Properties
Hydrogen bond donors: 4	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.