MMsINC Database Search


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MMsINC code: MMs01872272

Type: Neutral
Formula: C₁₄H₉N₅O₄

SMILES:

O=C/1Nc2c(cc([N+](=O)[O-])cc2)\C\1=N/NC(=O)c1cccnc1

InChI:

InChI=1/C14H9N5O4/c20-13(8-2-1-5-15-7-8)18-17-12-10-6-9(19(22)23)3-4-11(10)16-14(12)21/h1-7H,(H,18,20)(H,16,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.244 kcal/mol

Physical Properties
Molecular Weight: 311.257 g/mol	logS: -3.71997	SlogP: 1.076	Reactive groups: 0

Topological Properties
Globularity: 0.0020985	Sterimol/B1: 2.18231	Sterimol/B2: 2.38991	Sterimol/B3: 5.76093
Sterimol/B4: 5.99117	Sterimol/L: 14.7406

Surface and Volume Properties
Accessible surface: 493.051	Positive charged surface: 244.288	Negative charged surface: 248.763	Volume: 256.25
Hydrophobic surface: 252.996	Hydrophilic surface: 240.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.