MMsINC Database Search


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MMsINC code: MMs01724218

Type: Neutral
Formula: C₁₇H₁₈N₄S

SMILES:

s1c2CCCc2c2c1nc(nc2NC(C)c1cccnc1)C

InChI:

InChI=1/C17H18N4S/c1-10(12-5-4-8-18-9-12)19-16-15-13-6-3-7-14(13)22-17(15)21-11(2)20-16/h4-5,8-10H,3,6-7H2,1-2H3,(H,19,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9257 kcal/mol

Physical Properties
Molecular Weight: 310.425 g/mol	logS: -4.06324	SlogP: 4.15196	Reactive groups: 0

Topological Properties
Globularity: 0.0960532	Sterimol/B1: 1.969	Sterimol/B2: 2.6712	Sterimol/B3: 4.43883
Sterimol/B4: 10.2327	Sterimol/L: 13.8451

Surface and Volume Properties
Accessible surface: 547.957	Positive charged surface: 362.049	Negative charged surface: 180.871	Volume: 300.625
Hydrophobic surface: 469.893	Hydrophilic surface: 78.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.