MMsINC Database Search


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MMsINC code: MMs02076324

Type: Neutral
Formula: C₁₂H₁₄N₄O

SMILES:

O=C1NC(=NN=C1Cc1ccccc1)NCC

InChI:

InChI=1/C12H14N4O/c1-2-13-12-14-11(17)10(15-16-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.277 kcal/mol

Physical Properties
Molecular Weight: 230.271 g/mol	logS: -2.92987	SlogP: 0.68037	Reactive groups: 0

Topological Properties
Globularity: 0.0780331	Sterimol/B1: 2.82438	Sterimol/B2: 3.61666	Sterimol/B3: 3.61979
Sterimol/B4: 6.67436	Sterimol/L: 13.6088

Surface and Volume Properties
Accessible surface: 462.141	Positive charged surface: 305.859	Negative charged surface: 156.282	Volume: 224.125
Hydrophobic surface: 310.852	Hydrophilic surface: 151.289

Pharmacophoric Properties
Hydrogen bond donors: 2	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.