MMsINC Database Search


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MMsINC code: MMs02040624

Type: Neutral
Formula: C₁₄H₁₈N₄O₂

SMILES:

O=C1NN=C(c2c1cccc2)CNC(=O)NC(C)(C)C

InChI:

InChI=1/C14H18N4O2/c1-14(2,3)16-13(20)15-8-11-9-6-4-5-7-10(9)12(19)18-17-11/h4-7H,8H2,1-3H3,(H,18,19)(H2,15,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0791 kcal/mol

Physical Properties
Molecular Weight: 274.324 g/mol	logS: -3.18687	SlogP: 1.2318	Reactive groups: 1

Topological Properties
Globularity: 0.0345417	Sterimol/B1: 2.37486	Sterimol/B2: 3.77622	Sterimol/B3: 4.87437
Sterimol/B4: 5.71783	Sterimol/L: 15.9802

Surface and Volume Properties
Accessible surface: 513.75	Positive charged surface: 329.664	Negative charged surface: 184.087	Volume: 262.75
Hydrophobic surface: 307.526	Hydrophilic surface: 206.224

Pharmacophoric Properties
Hydrogen bond donors: 3	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.