MMsINC Database Search


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MMsINC code: MMs02438774

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

OC1C(O)C(n2c3ncnc(NO)c3nc2)CC1CO

InChI:

InChI=1/C11H15N5O4/c17-2-5-1-6(9(19)8(5)18)16-4-14-7-10(15-20)12-3-13-11(7)16/h3-6,8-9,17-20H,1-2H2,(H,12,13,15)/t5-,6+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3742 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.0208	SlogP: -1.002	Reactive groups: 0

Topological Properties
Globularity: 0.0906014	Sterimol/B1: 2.37026	Sterimol/B2: 2.41517	Sterimol/B3: 4.47117
Sterimol/B4: 6.13739	Sterimol/L: 15.8504

Surface and Volume Properties
Accessible surface: 479.631	Positive charged surface: 373.557	Negative charged surface: 106.073	Volume: 238
Hydrophobic surface: 188.023	Hydrophilic surface: 291.608

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.