MMsINC Database Search


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MMsINC code: MMs03779818

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

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

InChI:

InChI=1/C11H15N5O4/c1-6-4-16(11(19)15(2)10(6)18)9-3-7(13-14-12)8(5-17)20-9/h4,7-9,17H,3,5H2,1-2H3/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7712 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -0.55558	SlogP: 0.5704	Reactive groups: 1

Topological Properties
Globularity: 0.19939	Sterimol/B1: 2.53784	Sterimol/B2: 3.84524	Sterimol/B3: 6.16217
Sterimol/B4: 6.29138	Sterimol/L: 12.6247

Surface and Volume Properties
Accessible surface: 488.696	Positive charged surface: 311.647	Negative charged surface: 177.048	Volume: 243.875
Hydrophobic surface: 292.629	Hydrophilic surface: 196.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.