MMsINC Database Search


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MMsINC code: MMs02218070

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(NC)c2nc1

InChI:

InChI=1/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0524 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.44257	SlogP: -0.3958	Reactive groups: 0

Topological Properties
Globularity: 0.048893	Sterimol/B1: 2.90209	Sterimol/B2: 3.30133	Sterimol/B3: 3.31877
Sterimol/B4: 4.95721	Sterimol/L: 15.0984

Surface and Volume Properties
Accessible surface: 485.214	Positive charged surface: 404.876	Negative charged surface: 80.3381	Volume: 236.5
Hydrophobic surface: 274.702	Hydrophilic surface: 210.512

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.