MMsINC Database Search


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MMsINC code: MMs02379051

Type: Neutral
Formula: C₁₅H₁₅N₃S

SMILES:

S=C(N)c1ccc(cc1)C1Nc2cc(ccc2N1)C

InChI:

InChI=1/C15H15N3S/c1-9-2-7-12-13(8-9)18-15(17-12)11-5-3-10(4-6-11)14(16)19/h2-8,15,17-18H,1H3,(H2,16,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6114 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -4.5547	SlogP: 3.26092	Reactive groups: 0

Topological Properties
Globularity: 0.0846735	Sterimol/B1: 2.16317	Sterimol/B2: 2.44447	Sterimol/B3: 4.62188
Sterimol/B4: 5.46305	Sterimol/L: 16.3014

Surface and Volume Properties
Accessible surface: 505.564	Positive charged surface: 282.782	Negative charged surface: 222.782	Volume: 260.75
Hydrophobic surface: 339.044	Hydrophilic surface: 166.52

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.