MMsINC Database Search


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MMsINC code: MMs01635478

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

OC1N(C)C(=O)CN(c2c1cc([N+](=O)[O-])cc2)C

InChI:

InChI=1/C11H13N3O4/c1-12-6-10(15)13(2)11(16)8-5-7(14(17)18)3-4-9(8)12/h3-5,11,16H,6H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.61 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -1.96969	SlogP: 0.5894	Reactive groups: 0

Topological Properties
Globularity: 0.102368	Sterimol/B1: 2.04869	Sterimol/B2: 2.33552	Sterimol/B3: 4.61465
Sterimol/B4: 6.79354	Sterimol/L: 12.3702

Surface and Volume Properties
Accessible surface: 425.702	Positive charged surface: 269.069	Negative charged surface: 156.632	Volume: 217.625
Hydrophobic surface: 269.771	Hydrophilic surface: 155.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.