MMsINC Database Search


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MMsINC code: MMs01740811

Type: Neutral
Formula: C₂₀H₁₅N₅O

SMILES:

O=C1N(\N=C\c2c3c([nH]c2)cccc3)C(=Nc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C20H15N5O/c1-12-23-18-15-7-3-5-9-17(15)24-19(18)20(26)25(12)22-11-13-10-21-16-8-4-2-6-14(13)16/h2-11,21,24H,1H3/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8736 kcal/mol

Physical Properties
Molecular Weight: 341.374 g/mol	logS: -4.83268	SlogP: 4.189	Reactive groups: 0

Topological Properties
Globularity: 0.0552782	Sterimol/B1: 2.27896	Sterimol/B2: 2.42422	Sterimol/B3: 5.02796
Sterimol/B4: 6.46438	Sterimol/L: 18.4759

Surface and Volume Properties
Accessible surface: 587.702	Positive charged surface: 323.034	Negative charged surface: 253.684	Volume: 320
Hydrophobic surface: 445.586	Hydrophilic surface: 142.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.