MMsINC Database Search


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MMsINC code: MMs00496292

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

O=C(NCCc1ccccc1)Cn1c(ncc1[N+](=O)[O-])C

InChI:

InChI=1/C14H16N4O3/c1-11-16-9-14(18(20)21)17(11)10-13(19)15-8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9307 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -2.97883	SlogP: 1.72499	Reactive groups: 0

Topological Properties
Globularity: 0.0609311	Sterimol/B1: 2.09715	Sterimol/B2: 3.08298	Sterimol/B3: 3.5545
Sterimol/B4: 7.75906	Sterimol/L: 15.8845

Surface and Volume Properties
Accessible surface: 538.912	Positive charged surface: 311.8	Negative charged surface: 227.112	Volume: 268.375
Hydrophobic surface: 411.394	Hydrophilic surface: 127.518

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.