MMsINC Database Search


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MMsINC code: MMs02612235

Type: Neutral
Formula: C₁₁H₁₁N₃S

SMILES:

S(c1ccc(N)cc1)c1nc(ccn1)C

InChI:

InChI=1/C11H11N3S/c1-8-6-7-13-11(14-8)15-10-4-2-9(12)3-5-10/h2-7H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.381 kcal/mol

Physical Properties
Molecular Weight: 217.296 g/mol	logS: -3.76901	SlogP: 2.51842	Reactive groups: 0

Topological Properties
Globularity: 0.0856175	Sterimol/B1: 3.60933	Sterimol/B2: 3.65717	Sterimol/B3: 4.00188
Sterimol/B4: 4.22217	Sterimol/L: 13.9054

Surface and Volume Properties
Accessible surface: 436.592	Positive charged surface: 276.339	Negative charged surface: 160.253	Volume: 206.75
Hydrophobic surface: 315.115	Hydrophilic surface: 121.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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.