MMsINC Database Search


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MMsINC code: MMs02127177

Type: Neutral
Formula: C₁₁H₁₇N₃S

SMILES:

S=C(NCc1ccc(cc1)C)NN(C)C

InChI:

InChI=1/C11H17N3S/c1-9-4-6-10(7-5-9)8-12-11(15)13-14(2)3/h4-7H,8H2,1-3H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.342 kcal/mol

Physical Properties
Molecular Weight: 223.344 g/mol	logS: -2.65409	SlogP: 1.70212	Reactive groups: 0

Topological Properties
Globularity: 0.125645	Sterimol/B1: 2.59729	Sterimol/B2: 3.60849	Sterimol/B3: 3.6412
Sterimol/B4: 6.78835	Sterimol/L: 13.6579

Surface and Volume Properties
Accessible surface: 484.365	Positive charged surface: 326.91	Negative charged surface: 157.455	Volume: 230.875
Hydrophobic surface: 390.98	Hydrophilic surface: 93.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.