MMsINC Database Search


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MMsINC code: MMs00131843

Type: Neutral
Formula: C₁₈H₂₀N₆O

SMILES:

O=C(Nc1ccccc1C)Cn1nc(nn1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H20N6O/c1-13-6-4-5-7-16(13)19-17(25)12-24-21-18(20-22-24)14-8-10-15(11-9-14)23(2)3/h4-11H,12H2,1-3H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.06 kcal/mol

Physical Properties
Molecular Weight: 336.399 g/mol	logS: -3.99944	SlogP: 2.61962	Reactive groups: 0

Topological Properties
Globularity: 0.0683261	Sterimol/B1: 2.03555	Sterimol/B2: 3.59314	Sterimol/B3: 5.4629
Sterimol/B4: 6.74509	Sterimol/L: 19.2445

Surface and Volume Properties
Accessible surface: 624.302	Positive charged surface: 409.357	Negative charged surface: 214.944	Volume: 326.875
Hydrophobic surface: 531.693	Hydrophilic surface: 92.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.