MMsINC Database Search


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MMsINC code: MMs02400780

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

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

InChI:

InChI=1/C11H15N5O3/c1-15-4-14-11-9(10(15)12)13-5-16(11)8-2-6(18)7(3-17)19-8/h4-8,12,17-18H,2-3H2,1H3/b12-10+/t6-,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4928 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.11381	SlogP: -0.45013	Reactive groups: 0

Topological Properties
Globularity: 0.0571065	Sterimol/B1: 3.25481	Sterimol/B2: 3.29432	Sterimol/B3: 3.52471
Sterimol/B4: 5.1609	Sterimol/L: 14.0966

Surface and Volume Properties
Accessible surface: 469.423	Positive charged surface: 369.077	Negative charged surface: 100.346	Volume: 235.875
Hydrophobic surface: 258.823	Hydrophilic surface: 210.6

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.