MMsINC Database Search


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MMsINC code: MMs00789539

Type: Neutral
Formula: C₁₈H₁₄N₆O₂

SMILES:

o1cccc1CNc1nc(nn1C(=O)c1cccnc1)-c1cccnc1

InChI:

InChI=1/C18H14N6O2/c25-17(14-5-2-8-20-11-14)24-18(21-12-15-6-3-9-26-15)22-16(23-24)13-4-1-7-19-10-13/h1-11H,12H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.346 kcal/mol

Physical Properties
Molecular Weight: 346.35 g/mol	logS: -4.11965	SlogP: 2.8951	Reactive groups: 0

Topological Properties
Globularity: 0.0233921	Sterimol/B1: 3.0716	Sterimol/B2: 3.42684	Sterimol/B3: 3.5994
Sterimol/B4: 10.0553	Sterimol/L: 15.8857

Surface and Volume Properties
Accessible surface: 601.077	Positive charged surface: 380.562	Negative charged surface: 220.515	Volume: 315
Hydrophobic surface: 479.028	Hydrophilic surface: 122.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.