MMsINC Database Search


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MMsINC code: MMs02371132

Type: Neutral
Formula: C₉H₁₂N₄O₂

SMILES:

O=C1NC(=O)Nc2n(cnc12)CC(C)C

InChI:

InChI=1/C9H12N4O2/c1-5(2)3-13-4-10-6-7(13)11-9(15)12-8(6)14/h4-5H,3H2,1-2H3,(H2,11,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0431 kcal/mol

Physical Properties
Molecular Weight: 208.221 g/mol	logS: -1.63106	SlogP: 1.0808	Reactive groups: 0

Topological Properties
Globularity: 0.095924	Sterimol/B1: 2.40717	Sterimol/B2: 3.3138	Sterimol/B3: 4.09829
Sterimol/B4: 5.34572	Sterimol/L: 11.414

Surface and Volume Properties
Accessible surface: 395.369	Positive charged surface: 253.016	Negative charged surface: 142.353	Volume: 189.125
Hydrophobic surface: 183.498	Hydrophilic surface: 211.871

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.