MMsINC Database Search


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MMsINC code: MMs02878485

Type: Neutral
Formula: C₁₀H₁₃N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)NC(C)C

InChI:

InChI=1/C10H13N3O3/c1-7(2)11-10(14)12-8-4-3-5-9(6-8)13(15)16/h3-7H,1-2H3,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4249 kcal/mol

Physical Properties
Molecular Weight: 223.232 g/mol	logS: -2.87284	SlogP: 2.1247	Reactive groups: 0

Topological Properties
Globularity: 0.0657828	Sterimol/B1: 2.50161	Sterimol/B2: 4.52251	Sterimol/B3: 4.62857
Sterimol/B4: 4.63106	Sterimol/L: 13.3002

Surface and Volume Properties
Accessible surface: 439.67	Positive charged surface: 243.864	Negative charged surface: 195.806	Volume: 204.625
Hydrophobic surface: 259.042	Hydrophilic surface: 180.628

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.