MMsINC Database Search


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MMsINC code: MMs02707671

Type: Neutral
Formula: C₁₈H₁₈N₄S

SMILES:

s1c2CCCCc2nc1Nc1nc(cc(n1)C)-c1ccccc1

InChI:

InChI=1/C18H18N4S/c1-12-11-15(13-7-3-2-4-8-13)20-17(19-12)22-18-21-14-9-5-6-10-16(14)23-18/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7691 kcal/mol

Physical Properties
Molecular Weight: 322.436 g/mol	logS: -5.61802	SlogP: 4.53086	Reactive groups: 0

Topological Properties
Globularity: 0.0104118	Sterimol/B1: 2.04021	Sterimol/B2: 2.91108	Sterimol/B3: 2.99789
Sterimol/B4: 8.05725	Sterimol/L: 18.2574

Surface and Volume Properties
Accessible surface: 575.294	Positive charged surface: 385.103	Negative charged surface: 184.598	Volume: 312.25
Hydrophobic surface: 497.189	Hydrophilic surface: 78.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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.