MMsINC Database Search


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MMsINC code: MMs02327263

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2N=C(N)N(C)C(=O)c2nc1

InChI:

InChI=1/C11H15N5O4/c1-15-10(19)8-9(14-11(15)12)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14)/t5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7595 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -0.96398	SlogP: -1.3489	Reactive groups: 0

Topological Properties
Globularity: 0.0661804	Sterimol/B1: 3.53887	Sterimol/B2: 3.94321	Sterimol/B3: 4.0236
Sterimol/B4: 4.30159	Sterimol/L: 14.659

Surface and Volume Properties
Accessible surface: 490.312	Positive charged surface: 374.704	Negative charged surface: 115.609	Volume: 239.625
Hydrophobic surface: 249.533	Hydrophilic surface: 240.779

Pharmacophoric Properties
Hydrogen bond donors: 3	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.