MMsINC Database Search


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MMsINC code: MMs03572396

Type: Neutral
Formula: C₁₇H₁₆N₆O₃

SMILES:

O=C(NNC(=C)c1cc([N+](=O)[O-])ccc1)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C17H16N6O3/c1-11(12-5-3-6-13(9-12)23(25)26)18-21-17(24)15-10-14(19-20-15)16-7-4-8-22(16)2/h3-10,18H,1H2,2H3,(H,19,20)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.838 kcal/mol

Physical Properties
Molecular Weight: 352.354 g/mol	logS: -3.63838	SlogP: 2.5879	Reactive groups: 1

Topological Properties
Globularity: 0.00153985	Sterimol/B1: 2.10184	Sterimol/B2: 2.48377	Sterimol/B3: 2.66181
Sterimol/B4: 6.06408	Sterimol/L: 20.9868

Surface and Volume Properties
Accessible surface: 608.752	Positive charged surface: 289.386	Negative charged surface: 319.366	Volume: 317.625
Hydrophobic surface: 353.419	Hydrophilic surface: 255.333

Pharmacophoric Properties
Hydrogen bond donors: 4	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.