MMsINC Database Search


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MMsINC code: MMs01895997

Type: Neutral
Formula: C₁₈H₂₃N₅O₃

SMILES:

O1CCN(CC1)c1nc(cc(n1)N\N=C\c1cc(OC)c(OC)cc1)C

InChI:

InChI=1/C18H23N5O3/c1-13-10-17(21-18(20-13)23-6-8-26-9-7-23)22-19-12-14-4-5-15(24-2)16(11-14)25-3/h4-5,10-12H,6-9H2,1-3H3,(H,20,21,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.295 kcal/mol

Physical Properties
Molecular Weight: 357.414 g/mol	logS: -3.45581	SlogP: 2.08482	Reactive groups: 0

Topological Properties
Globularity: 0.0181131	Sterimol/B1: 2.43007	Sterimol/B2: 2.76011	Sterimol/B3: 3.3657
Sterimol/B4: 8.90017	Sterimol/L: 16.9343

Surface and Volume Properties
Accessible surface: 655.832	Positive charged surface: 526.777	Negative charged surface: 129.055	Volume: 343.375
Hydrophobic surface: 542.701	Hydrophilic surface: 113.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.