MMsINC Database Search


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MMsINC code: MMs03190783

Type: Neutral
Formula: C₁₂H₁₄N₆O₂

SMILES:

O=[N+]([O-])c1c(nc(nc1N)NC)NCc1ccccc1

InChI:

InChI=1/C12H14N6O2/c1-14-12-16-10(13)9(18(19)20)11(17-12)15-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H4,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9602 kcal/mol

Physical Properties
Molecular Weight: 274.284 g/mol	logS: -3.38393	SlogP: 1.8872	Reactive groups: 0

Topological Properties
Globularity: 0.0663629	Sterimol/B1: 2.52214	Sterimol/B2: 3.6173	Sterimol/B3: 3.6175
Sterimol/B4: 7.26595	Sterimol/L: 14.9523

Surface and Volume Properties
Accessible surface: 515.846	Positive charged surface: 333.757	Negative charged surface: 182.089	Volume: 247.75
Hydrophobic surface: 306.853	Hydrophilic surface: 208.993

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.