MMsINC Database Search


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MMsINC code: MMs00601551

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(Nc1c-2n(c3c1cccc3)C(=Nc1c-2[nH]c2c1cccc2)C)C

InChI:

InChI=1/C20H16N4O/c1-11-21-17-13-7-3-5-9-15(13)23-19(17)20-18(22-12(2)25)14-8-4-6-10-16(14)24(11)20/h3-10,23H,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.793 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.09992	SlogP: 4.6596	Reactive groups: 0

Topological Properties
Globularity: 0.0237996	Sterimol/B1: 2.28995	Sterimol/B2: 2.92316	Sterimol/B3: 3.2134
Sterimol/B4: 10.3527	Sterimol/L: 15.5819

Surface and Volume Properties
Accessible surface: 556.529	Positive charged surface: 304.414	Negative charged surface: 242.526	Volume: 312.75
Hydrophobic surface: 484.519	Hydrophilic surface: 72.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.