MMsINC Database Search


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MMsINC code: MMs00752191

Type: Neutral
Formula: C₁₀H₁₃N₃S

SMILES:

S1C(CN=C1NCc1cccnc1)C

InChI:

InChI=1/C10H13N3S/c1-8-5-12-10(14-8)13-7-9-3-2-4-11-6-9/h2-4,6,8H,5,7H2,1H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3625 kcal/mol

Physical Properties
Molecular Weight: 207.301 g/mol	logS: -1.89153	SlogP: 1.9289	Reactive groups: 0

Topological Properties
Globularity: 0.0544586	Sterimol/B1: 2.57025	Sterimol/B2: 3.38797	Sterimol/B3: 3.40609
Sterimol/B4: 4.67045	Sterimol/L: 14.6502

Surface and Volume Properties
Accessible surface: 434.772	Positive charged surface: 311.765	Negative charged surface: 123.008	Volume: 201.375
Hydrophobic surface: 315.1	Hydrophilic surface: 119.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.