MMsINC Database Search


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MMsINC code: MMs02549995

Type: Neutral
Formula: C₁₄H₁₁N₃S

SMILES:

s1cc(nc1-c1cc(N)ccc1)-c1ncccc1

InChI:

InChI=1/C14H11N3S/c15-11-5-3-4-10(8-11)14-17-13(9-18-14)12-6-1-2-7-16-12/h1-9H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8097 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -3.76689	SlogP: 3.4543	Reactive groups: 0

Topological Properties
Globularity: 3.1775e-07	Sterimol/B1: 2.18223	Sterimol/B2: 2.18777	Sterimol/B3: 2.99844
Sterimol/B4: 6.20052	Sterimol/L: 15.7044

Surface and Volume Properties
Accessible surface: 473.992	Positive charged surface: 269.509	Negative charged surface: 204.483	Volume: 241.625
Hydrophobic surface: 387.561	Hydrophilic surface: 86.431

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.