MMsINC Database Search


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MMsINC code: MMs00293041

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C1N(c2cc(ccc2N1C)\C=C(/C#N)\c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C19H15N5O/c1-23-16-8-7-12(10-17(16)24(2)19(23)25)9-13(11-20)18-21-14-5-3-4-6-15(14)22-18/h3-10H,1-2H3,(H,21,22)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4248 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.28033	SlogP: 3.63308	Reactive groups: 0

Topological Properties
Globularity: 0.0218329	Sterimol/B1: 3.11781	Sterimol/B2: 3.22865	Sterimol/B3: 3.32179
Sterimol/B4: 6.11999	Sterimol/L: 18.2108

Surface and Volume Properties
Accessible surface: 577.424	Positive charged surface: 370.401	Negative charged surface: 207.024	Volume: 311.125
Hydrophobic surface: 449.539	Hydrophilic surface: 127.885

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.