MMsINC Database Search


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MMsINC code: MMs02658813

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C1NC(=NC(N)=C1)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H18N4O/c19-16-11-17(23)21-18(20-16)22(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H3,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3694 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.98375	SlogP: 2.5075	Reactive groups: 0

Topological Properties
Globularity: 0.131226	Sterimol/B1: 3.26681	Sterimol/B2: 3.31157	Sterimol/B3: 3.99846
Sterimol/B4: 8.58801	Sterimol/L: 14.2413

Surface and Volume Properties
Accessible surface: 541.15	Positive charged surface: 309.691	Negative charged surface: 231.458	Volume: 301.625
Hydrophobic surface: 397.006	Hydrophilic surface: 144.144

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: 1

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Ions/Tautomers related molecules: no related molecules available.