MMsINC Database Search


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MMsINC code: MMs03075785

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(N=[N+]=[N-])(CCC1N1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C10H13N5O4/c1-6-4-15(9(18)12-8(6)17)7-2-3-10(5-16,19-7)13-14-11/h4,7,16H,2-3,5H2,1H3,(H,12,17,18)/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1618 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -0.9193	SlogP: 0.5774	Reactive groups: 1

Topological Properties
Globularity: 0.138913	Sterimol/B1: 3.41185	Sterimol/B2: 3.61283	Sterimol/B3: 4.32069
Sterimol/B4: 5.23973	Sterimol/L: 12.807

Surface and Volume Properties
Accessible surface: 452.048	Positive charged surface: 267.797	Negative charged surface: 184.251	Volume: 224.875
Hydrophobic surface: 233.048	Hydrophilic surface: 219

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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.