MMsINC Database Search


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MMsINC code: MMs00098762

Type: Neutral
Formula: C₁₃H₁₃N₅O₃

SMILES:

O=C(N\N=C(/C)\c1ccc([N+](=O)[O-])cc1)c1n(ncc1)C

InChI:

InChI=1/C13H13N5O3/c1-9(10-3-5-11(6-4-10)18(20)21)15-16-13(19)12-7-8-14-17(12)2/h3-8H,1-2H3,(H,16,19)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.393 kcal/mol

Physical Properties
Molecular Weight: 287.279 g/mol	logS: -3.11751	SlogP: 1.8415	Reactive groups: 0

Topological Properties
Globularity: 0.0640853	Sterimol/B1: 2.29243	Sterimol/B2: 2.85079	Sterimol/B3: 3.09907
Sterimol/B4: 9.13016	Sterimol/L: 13.6072

Surface and Volume Properties
Accessible surface: 486.732	Positive charged surface: 253.778	Negative charged surface: 232.954	Volume: 254.375
Hydrophobic surface: 319.154	Hydrophilic surface: 167.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.