MMsINC Database Search


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MMsINC code: MMs00129219

Type: Neutral
Formula: C₁₄H₁₆N₄O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)Cn1nc(cc1C)C

InChI:

InChI=1/C14H16N4O3/c1-9-4-5-12(18(20)21)7-13(9)15-14(19)8-17-11(3)6-10(2)16-17/h4-7H,8H2,1-3H3,(H,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5625 kcal/mol

Physical Properties
Molecular Weight: 288.307 g/mol	logS: -3.28884	SlogP: 2.62166	Reactive groups: 0

Topological Properties
Globularity: 0.0782336	Sterimol/B1: 2.07666	Sterimol/B2: 3.09547	Sterimol/B3: 4.58101
Sterimol/B4: 8.10084	Sterimol/L: 14.5896

Surface and Volume Properties
Accessible surface: 534.577	Positive charged surface: 295.052	Negative charged surface: 239.525	Volume: 267.375
Hydrophobic surface: 408.838	Hydrophilic surface: 125.739

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.