MMsINC Database Search


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MMsINC code: MMs02411550

Type: Neutral
Formula: C₁₀H₁₂N₄O₂

SMILES:

O=C1[N+]([O-])=CNc2n(cnc12)C1CCCC1

InChI:

InChI=1/C10H12N4O2/c15-10-8-9(12-6-14(10)16)13(5-11-8)7-3-1-2-4-7/h5-7,12H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8008 kcal/mol

Physical Properties
Molecular Weight: 220.232 g/mol	logS: -2.33935	SlogP: 1.198	Reactive groups: 0

Topological Properties
Globularity: 0.0971506	Sterimol/B1: 2.26339	Sterimol/B2: 3.36368	Sterimol/B3: 3.47134
Sterimol/B4: 5.46989	Sterimol/L: 12.9641

Surface and Volume Properties
Accessible surface: 405.322	Positive charged surface: 271.88	Negative charged surface: 133.442	Volume: 198.5
Hydrophobic surface: 250.287	Hydrophilic surface: 155.035

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.