MMsINC Database Search


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MMsINC code: MMs02545319

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

O=C(NCCc1ccccc1)c1nn(cc1N)CC

InChI:

InChI=1/C14H18N4O/c1-2-18-10-12(15)13(17-18)14(19)16-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9,15H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3123 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -1.89144	SlogP: 1.72407	Reactive groups: 0

Topological Properties
Globularity: 0.0503537	Sterimol/B1: 2.30664	Sterimol/B2: 3.23193	Sterimol/B3: 4.1033
Sterimol/B4: 7.55031	Sterimol/L: 16.5581

Surface and Volume Properties
Accessible surface: 532.382	Positive charged surface: 364.536	Negative charged surface: 167.846	Volume: 261.375
Hydrophobic surface: 377.379	Hydrophilic surface: 155.003

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