MMsINC Database Search


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MMsINC code: MMs02461914

Type: Neutral
Formula: C₉H₁₃N₄O₂+

SMILES:

O=C(N)c1ccc[n+](c1)CCN(N=O)C

InChI:

InChI=1/C9H12N4O2/c1-12(11-15)5-6-13-4-2-3-8(7-13)9(10)14/h2-4,7H,5-6H2,1H3,(H-,10,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3428 kcal/mol

Physical Properties
Molecular Weight: 209.229 g/mol	logS: -0.44877	SlogP: -0.0474	Reactive groups: 0

Topological Properties
Globularity: 0.0367633	Sterimol/B1: 2.69041	Sterimol/B2: 2.83593	Sterimol/B3: 2.99552
Sterimol/B4: 5.89473	Sterimol/L: 13.6548

Surface and Volume Properties
Accessible surface: 418.601	Positive charged surface: 279.957	Negative charged surface: 138.644	Volume: 194.875
Hydrophobic surface: 285.587	Hydrophilic surface: 133.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.