MMsINC Database Search


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MMsINC code: MMs01792619

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

OC(=O)C1NC(c2nc[nH]c2C1)c1c([O-])c([nH+]cc1CO)C

InChI:

InChI=1/C14H16N4O4/c1-6-13(20)10(7(4-19)3-15-6)12-11-8(16-5-17-11)2-9(18-12)14(21)22/h3,5,9,12,18-20H,2,4H2,1H3,(H,16,17)(H,21,22)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.173 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -0.68343	SlogP: 0.21849	Reactive groups: 0

Topological Properties
Globularity: 0.252295	Sterimol/B1: 2.28032	Sterimol/B2: 3.50187	Sterimol/B3: 5.97984
Sterimol/B4: 8.27917	Sterimol/L: 12.138

Surface and Volume Properties
Accessible surface: 495.285	Positive charged surface: 387.799	Negative charged surface: 107.486	Volume: 265.375
Hydrophobic surface: 245.221	Hydrophilic surface: 250.064

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 1
Chiral centers: 2

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.