MMsINC Database Search


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MMsINC code: MMs02257876

Type: Neutral
Formula: C₁₁H₁₂N₄O

SMILES:

O(C)c1ccc(Nc2nc(ncc2)N)cc1

InChI:

InChI=1/C11H12N4O/c1-16-9-4-2-8(3-5-9)14-10-6-7-13-11(12)15-10/h2-7H,1H3,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9778 kcal/mol

Physical Properties
Molecular Weight: 216.244 g/mol	logS: -2.59232	SlogP: 1.811	Reactive groups: 0

Topological Properties
Globularity: 0.0292967	Sterimol/B1: 2.53808	Sterimol/B2: 3.14493	Sterimol/B3: 4.03734
Sterimol/B4: 4.46257	Sterimol/L: 14.3617

Surface and Volume Properties
Accessible surface: 429.86	Positive charged surface: 317.28	Negative charged surface: 112.581	Volume: 205.125
Hydrophobic surface: 297.83	Hydrophilic surface: 132.03

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.