MMsINC Database Search


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MMsINC code: MMs02506757

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C1N(Cc2ccccc2)/C(/NC1Cc1ccccc1)=N\C(=O)N

InChI:

InChI=1/C18H18N4O2/c19-17(24)21-18-20-15(11-13-7-3-1-4-8-13)16(23)22(18)12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H3,19,20,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3348 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -4.06105	SlogP: 1.93077	Reactive groups: 0

Topological Properties
Globularity: 0.141675	Sterimol/B1: 3.40773	Sterimol/B2: 4.66082	Sterimol/B3: 4.83268
Sterimol/B4: 6.41982	Sterimol/L: 14.8148

Surface and Volume Properties
Accessible surface: 564.473	Positive charged surface: 340.53	Negative charged surface: 223.944	Volume: 310.375
Hydrophobic surface: 406.243	Hydrophilic surface: 158.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.