MMsINC Database Search


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MMsINC code: MMs00360915

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)=91.781 kcal/mol

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

Topological Properties
Globularity: 0.00582445	Sterimol/B1: 2.00657	Sterimol/B2: 2.08197	Sterimol/B3: 2.55525
Sterimol/B4: 6.4339	Sterimol/L: 16.9543

Surface and Volume Properties
Accessible surface: 518.703	Positive charged surface: 285.452	Negative charged surface: 233.251	Volume: 256.125
Hydrophobic surface: 360.071	Hydrophilic surface: 158.632

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.