MMsINC Database Search


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MMsINC code: MMs02135914

Type: Neutral
Formula: C₁₁H₁₀N₄O₂

SMILES:

O=C1NC(=NC(NC(=O)C)=C1)c1ncccc1

InChI:

InChI=1/C11H10N4O2/c1-7(16)13-9-6-10(17)15-11(14-9)8-4-2-3-5-12-8/h2-6H,1H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4814 kcal/mol

Physical Properties
Molecular Weight: 230.227 g/mol	logS: -1.86397	SlogP: -0.0645	Reactive groups: 0

Topological Properties
Globularity: 0.00627803	Sterimol/B1: 2.37476	Sterimol/B2: 2.37535	Sterimol/B3: 2.69651
Sterimol/B4: 7.81496	Sterimol/L: 12.8881

Surface and Volume Properties
Accessible surface: 429.002	Positive charged surface: 267.038	Negative charged surface: 161.963	Volume: 207.25
Hydrophobic surface: 275.261	Hydrophilic surface: 153.741

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.