MMsINC Database Search


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MMsINC code: MMs00610874

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1ccc(cc1)C)NCc1ncccc1

InChI:

InChI=1/C14H15N3S/c1-11-5-7-12(8-6-11)17-14(18)16-10-13-4-2-3-9-15-13/h2-9H,10H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2305 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.78143	SlogP: 3.14302	Reactive groups: 0

Topological Properties
Globularity: 0.0293179	Sterimol/B1: 3.1428	Sterimol/B2: 3.2896	Sterimol/B3: 3.74225
Sterimol/B4: 4.31239	Sterimol/L: 17.1133

Surface and Volume Properties
Accessible surface: 507.488	Positive charged surface: 308.508	Negative charged surface: 198.98	Volume: 253.25
Hydrophobic surface: 403.976	Hydrophilic surface: 103.512

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.