MMsINC Database Search


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MMsINC code: MMs03470259

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)Cc1cnc(nc1N)N

InChI:

InChI=1/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7364 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.26371	SlogP: 3.07717	Reactive groups: 0

Topological Properties
Globularity: 0.0779592	Sterimol/B1: 3.69967	Sterimol/B2: 3.7584	Sterimol/B3: 4.60529
Sterimol/B4: 4.9679	Sterimol/L: 17.7977

Surface and Volume Properties
Accessible surface: 578.434	Positive charged surface: 374.47	Negative charged surface: 203.964	Volume: 301.625
Hydrophobic surface: 404.141	Hydrophilic surface: 174.293

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.