MMsINC Database Search


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MMsINC code: MMs03454223

Type: Neutral
Formula: C₁₁H₁₃N₅O₃

SMILES:

O1C2C(OCC2O)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H13N5O3/c12-10-8-11(14-3-13-10)16(4-15-8)7-1-6-9(19-7)5(17)2-18-6/h3-7,9,17H,1-2H2,(H2,12,13,14)/t5-,6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8386 kcal/mol

Physical Properties
Molecular Weight: 263.257 g/mol	logS: -1.86101	SlogP: -0.4488	Reactive groups: 0

Topological Properties
Globularity: 0.0691513	Sterimol/B1: 2.44648	Sterimol/B2: 3.01739	Sterimol/B3: 3.64608
Sterimol/B4: 5.5765	Sterimol/L: 13.4825

Surface and Volume Properties
Accessible surface: 447.909	Positive charged surface: 359.403	Negative charged surface: 88.5061	Volume: 226.125
Hydrophobic surface: 214.426	Hydrophilic surface: 233.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.