MMsINC Database Search


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MMsINC code: MMs02221192

Type: Neutral
Formula: C₁₄H₁₅N₇S

SMILES:

S=C(Nc1ccccc1)NCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C14H15N7S/c15-12-11-13(18-8-17-12)21(9-19-11)7-6-16-14(22)20-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,15,17,18)(H2,16,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4081 kcal/mol

Physical Properties
Molecular Weight: 313.389 g/mol	logS: -4.45238	SlogP: 1.6615	Reactive groups: 0

Topological Properties
Globularity: 0.0651534	Sterimol/B1: 2.4683	Sterimol/B2: 4.28266	Sterimol/B3: 4.86071
Sterimol/B4: 4.90035	Sterimol/L: 17.9701

Surface and Volume Properties
Accessible surface: 557.965	Positive charged surface: 383.049	Negative charged surface: 174.916	Volume: 287.75
Hydrophobic surface: 313.474	Hydrophilic surface: 244.491

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.