MMsINC Database Search


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MMsINC code: MMs00575504

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

O=C(NCCc1ccccc1)c1nn(cc1[N+](=O)[O-])CC

InChI:

InChI=1/C14H16N4O3/c1-2-17-10-12(18(20)21)13(16-17)14(19)15-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3197 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -2.96079	SlogP: 2.05007	Reactive groups: 0

Topological Properties
Globularity: 0.0503771	Sterimol/B1: 2.30722	Sterimol/B2: 3.22087	Sterimol/B3: 4.11808
Sterimol/B4: 8.16578	Sterimol/L: 16.5596

Surface and Volume Properties
Accessible surface: 543.333	Positive charged surface: 322.484	Negative charged surface: 220.85	Volume: 267.625
Hydrophobic surface: 373.202	Hydrophilic surface: 170.131

Pharmacophoric Properties
Hydrogen bond donors: 1	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.