MMsINC Database Search


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MMsINC code: MMs02348766

Type: Neutral
Formula: C₉H₁₂N₄O

SMILES:

O=C(N)c1cc(N=NN(C)C)ccc1

InChI:

InChI=1/C9H12N4O/c1-13(2)12-11-8-5-3-4-7(6-8)9(10)14/h3-6H,1-2H3,(H2,10,14)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.581 kcal/mol

Physical Properties
Molecular Weight: 192.222 g/mol	logS: -1.47881	SlogP: 1.3458	Reactive groups: 0

Topological Properties
Globularity: 0.0101488	Sterimol/B1: 2.37606	Sterimol/B2: 2.51322	Sterimol/B3: 2.57494
Sterimol/B4: 6.08172	Sterimol/L: 14.0088

Surface and Volume Properties
Accessible surface: 416.229	Positive charged surface: 294.439	Negative charged surface: 121.79	Volume: 189.875
Hydrophobic surface: 312.488	Hydrophilic surface: 103.741

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.