MMsINC Database Search


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MMsINC code: MMs01024528

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(C)c1ccc(Nc2ncnc(Nc3ccc(cc3)C)c2)cc1

InChI:

InChI=1/C18H18N4O/c1-13-3-5-14(6-4-13)21-17-11-18(20-12-19-17)22-15-7-9-16(23-2)10-8-15/h3-12H,1-2H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0677 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.6752	SlogP: 4.28082	Reactive groups: 0

Topological Properties
Globularity: 0.0185077	Sterimol/B1: 2.64258	Sterimol/B2: 2.85286	Sterimol/B3: 2.86549
Sterimol/B4: 5.89508	Sterimol/L: 19.0988

Surface and Volume Properties
Accessible surface: 587.245	Positive charged surface: 405.767	Negative charged surface: 181.478	Volume: 304.5
Hydrophobic surface: 490.565	Hydrophilic surface: 96.68

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.