MMsINC Database Search


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MMsINC code: MMs02425019

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

O1CC(O)C(O)C(O)C1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(18)3-21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.272 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -1.16921	SlogP: -1.4007	Reactive groups: 0

Topological Properties
Globularity: 0.127884	Sterimol/B1: 3.72923	Sterimol/B2: 3.78815	Sterimol/B3: 3.92153
Sterimol/B4: 4.93944	Sterimol/L: 13.6711

Surface and Volume Properties
Accessible surface: 482.031	Positive charged surface: 410.564	Negative charged surface: 71.4673	Volume: 256.625
Hydrophobic surface: 278.949	Hydrophilic surface: 203.082

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.