MMsINC Database Search


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MMsINC code: MMs03216843

Type: Neutral
Formula: C₁₃H₁₂N₄O

SMILES:

O=C(Nc1c2nc3n(C=CC(=C3)C)c2ncc1)C

InChI:

InChI=1/C13H12N4O/c1-8-4-6-17-11(7-8)16-12-10(15-9(2)18)3-5-14-13(12)17/h3-7H,1-2H3,(H,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.712 kcal/mol

Physical Properties
Molecular Weight: 240.266 g/mol	logS: -2.94997	SlogP: 2.2773	Reactive groups: 0

Topological Properties
Globularity: 0.0109026	Sterimol/B1: 2.41658	Sterimol/B2: 2.48569	Sterimol/B3: 2.78036
Sterimol/B4: 6.6223	Sterimol/L: 14.7754

Surface and Volume Properties
Accessible surface: 460.081	Positive charged surface: 292.011	Negative charged surface: 168.07	Volume: 226.5
Hydrophobic surface: 375.803	Hydrophilic surface: 84.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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.