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MMsINC code: MMs03076458

Type: Neutral
Formula: C₁₂H₁₇N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)N(CCO)C1=O

InChI:

InChI=1/C12H17N5O5/c1-7-5-17(12(21)16(2-3-18)11(7)20)10-4-8(14-15-13)9(6-19)22-10/h5,8-10,18-19H,2-4,6H2,1H3/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8529 kcal/mol

Physical Properties
Molecular Weight: 311.298 g/mol	logS: -0.35304	SlogP: -0.0671	Reactive groups: 1

Topological Properties
Globularity: 0.192874	Sterimol/B1: 1.969	Sterimol/B2: 5.21638	Sterimol/B3: 5.21832
Sterimol/B4: 7.18425	Sterimol/L: 13.5623

Surface and Volume Properties
Accessible surface: 532.987	Positive charged surface: 344.181	Negative charged surface: 188.806	Volume: 267.75
Hydrophobic surface: 288.158	Hydrophilic surface: 244.829

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.