MMsINC Database Search


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MMsINC code: MMs00130340

Type: Neutral
Formula: C₁₁H₁₂N₆O₂

SMILES:

O=C(N)Cn1nc(nn1)-c1ccccc1NC(=O)C

InChI:

InChI=1/C11H12N6O2/c1-7(18)13-9-5-3-2-4-8(9)11-14-16-17(15-11)6-10(12)19/h2-5H,6H2,1H3,(H2,12,19)(H,13,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3524 kcal/mol

Physical Properties
Molecular Weight: 260.257 g/mol	logS: -2.40314	SlogP: 0.0502	Reactive groups: 0

Topological Properties
Globularity: 0.0449877	Sterimol/B1: 1.969	Sterimol/B2: 3.06315	Sterimol/B3: 3.15319
Sterimol/B4: 8.89622	Sterimol/L: 13.465

Surface and Volume Properties
Accessible surface: 480.01	Positive charged surface: 286.076	Negative charged surface: 193.934	Volume: 229.75
Hydrophobic surface: 279.184	Hydrophilic surface: 200.826

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.