MMsINC Database Search


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MMsINC code: MMs00577571

Type: Neutral
Formula: C₁₃H₁₂N₄O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])ccc1NCc1cccnc1

InChI:

InChI=1/C13H12N4O3/c14-13(18)11-6-10(17(19)20)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8H2,(H2,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8868 kcal/mol

Physical Properties
Molecular Weight: 272.264 g/mol	logS: -2.73345	SlogP: 1.9672	Reactive groups: 0

Topological Properties
Globularity: 0.0537486	Sterimol/B1: 2.59109	Sterimol/B2: 4.59009	Sterimol/B3: 4.60303
Sterimol/B4: 5.15759	Sterimol/L: 15.5443

Surface and Volume Properties
Accessible surface: 480.001	Positive charged surface: 272.306	Negative charged surface: 207.695	Volume: 239.5
Hydrophobic surface: 281.356	Hydrophilic surface: 198.645

Pharmacophoric Properties
Hydrogen bond donors: 2	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.