MMsINC Database Search


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MMsINC code: MMs00130339

Type: Neutral
Formula: C₁₂H₁₄N₆O₂

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC(=O)N)CC

InChI:

InChI=1/C12H14N6O2/c1-2-11(20)14-9-6-4-3-5-8(9)12-15-17-18(16-12)7-10(13)19/h3-6H,2,7H2,1H3,(H2,13,19)(H,14,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6236 kcal/mol

Physical Properties
Molecular Weight: 274.284 g/mol	logS: -2.60491	SlogP: 0.4403	Reactive groups: 0

Topological Properties
Globularity: 0.0327373	Sterimol/B1: 2.52097	Sterimol/B2: 2.696	Sterimol/B3: 3.50717
Sterimol/B4: 8.5711	Sterimol/L: 15.2565

Surface and Volume Properties
Accessible surface: 515.885	Positive charged surface: 322.16	Negative charged surface: 193.725	Volume: 247.25
Hydrophobic surface: 300.87	Hydrophilic surface: 215.015

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.