MMsINC Database Search


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MMsINC code: MMs01930560

Type: Neutral
Formula: C₁₇H₁₃N₅O₃

SMILES:

O=C1N(CC(=O)Nc2[nH]c3c(n2)cccc3)C(=O)Nc2c1cccc2

InChI:

InChI=1/C17H13N5O3/c23-14(21-16-18-12-7-3-4-8-13(12)19-16)9-22-15(24)10-5-1-2-6-11(10)20-17(22)25/h1-8H,9H2,(H,20,25)(H2,18,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8633 kcal/mol

Physical Properties
Molecular Weight: 335.323 g/mol	logS: -4.84978	SlogP: 2.1893	Reactive groups: 0

Topological Properties
Globularity: 0.0636061	Sterimol/B1: 2.84977	Sterimol/B2: 2.87779	Sterimol/B3: 5.14119
Sterimol/B4: 6.042	Sterimol/L: 17.813

Surface and Volume Properties
Accessible surface: 561.194	Positive charged surface: 319.087	Negative charged surface: 242.107	Volume: 292.625
Hydrophobic surface: 369.555	Hydrophilic surface: 191.639

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.