MMsINC Database Search


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MMsINC code: MMs01012237

Type: Neutral
Formula: C₁₈H₁₇N₅O₂S

SMILES:

s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCc2cccnc2)cc1CC

InChI:

InChI=1/C18H17N5O2S/c1-2-13-6-14-16(26-13)7-15-18(25)23(21-11-22(14)15)10-17(24)20-9-12-4-3-5-19-8-12/h3-8,11H,2,9-10H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3007 kcal/mol

Physical Properties
Molecular Weight: 367.433 g/mol	logS: -3.22101	SlogP: 2.49017	Reactive groups: 0

Topological Properties
Globularity: 0.0340369	Sterimol/B1: 2.33661	Sterimol/B2: 2.78773	Sterimol/B3: 5.12293
Sterimol/B4: 5.89051	Sterimol/L: 21.3537

Surface and Volume Properties
Accessible surface: 636.439	Positive charged surface: 410.449	Negative charged surface: 225.99	Volume: 333.875
Hydrophobic surface: 461.144	Hydrophilic surface: 175.295

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.