MMsINC Database Search


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MMsINC code: MMs00907311

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O=C(NCc1cccnc1)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C21H16N4O/c26-21(24-14-15-4-3-9-23-13-15)18-12-20(16-7-10-22-11-8-16)25-19-6-2-1-5-17(18)19/h1-13H,14H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.712 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -3.76635	SlogP: 3.8882	Reactive groups: 0

Topological Properties
Globularity: 0.037104	Sterimol/B1: 2.56418	Sterimol/B2: 3.47713	Sterimol/B3: 3.73812
Sterimol/B4: 10.8673	Sterimol/L: 15.2973

Surface and Volume Properties
Accessible surface: 602.113	Positive charged surface: 385.712	Negative charged surface: 205.329	Volume: 327.875
Hydrophobic surface: 515.832	Hydrophilic surface: 86.281

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.