MMsINC Database Search


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MMsINC code: MMs02128654

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1ccc(cc1)C)NCc1ccncc1

InChI:

InChI=1/C14H15N3S/c1-11-2-4-13(5-3-11)17-14(18)16-10-12-6-8-15-9-7-12/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)=73.1745 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.62851	SlogP: 3.14302	Reactive groups: 0

Topological Properties
Globularity: 0.036664	Sterimol/B1: 3.29868	Sterimol/B2: 3.37387	Sterimol/B3: 3.71386
Sterimol/B4: 4.21764	Sterimol/L: 16.4997

Surface and Volume Properties
Accessible surface: 503.668	Positive charged surface: 323.878	Negative charged surface: 179.79	Volume: 252.75
Hydrophobic surface: 396.925	Hydrophilic surface: 106.743

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.