MMsINC Database Search


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MMsINC code: MMs02046968

Type: Neutral
Formula: C₁₁H₁₁N₃S

SMILES:

S(CC)c1nnc(cc1)-c1cccnc1

InChI:

InChI=1/C11H11N3S/c1-2-15-11-6-5-10(13-14-11)9-4-3-7-12-8-9/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6733 kcal/mol

Physical Properties
Molecular Weight: 217.296 g/mol	logS: -2.91647	SlogP: 2.6506	Reactive groups: 0

Topological Properties
Globularity: 0.0086206	Sterimol/B1: 2.37433	Sterimol/B2: 2.37616	Sterimol/B3: 3.4544
Sterimol/B4: 4.99508	Sterimol/L: 15.2249

Surface and Volume Properties
Accessible surface: 438.386	Positive charged surface: 265.189	Negative charged surface: 167.227	Volume: 207.625
Hydrophobic surface: 322.372	Hydrophilic surface: 116.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.