MMsINC Database Search


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MMsINC code: MMs00757613

Type: Neutral
Formula: C₁₂H₁₃N₅O₂

SMILES:

O=[N+]([O-])c1c(ncnc1N)NC(C)c1ccccc1

InChI:

InChI=1/C12H13N5O2/c1-8(9-5-3-2-4-6-9)16-12-10(17(18)19)11(13)14-7-15-12/h2-8H,1H3,(H3,13,14,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3996 kcal/mol

Physical Properties
Molecular Weight: 259.269 g/mol	logS: -3.31294	SlogP: 2.2356	Reactive groups: 0

Topological Properties
Globularity: 0.0906003	Sterimol/B1: 2.22845	Sterimol/B2: 2.99808	Sterimol/B3: 4.86568
Sterimol/B4: 6.12425	Sterimol/L: 14.105

Surface and Volume Properties
Accessible surface: 477.587	Positive charged surface: 268.233	Negative charged surface: 209.354	Volume: 236
Hydrophobic surface: 255.03	Hydrophilic surface: 222.557

Pharmacophoric Properties
Hydrogen bond donors: 2	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.