MMsINC Database Search


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MMsINC code: MMs02893531

Type: Neutral
Formula: C₁₃H₁₇N₅O₄

SMILES:

O1C(CO)C(O)CC1N1c2nc(nc(N)c2N=C(C)C1=O)C

InChI:

InChI=1/C13H17N5O4/c1-5-13(21)18(9-3-7(20)8(4-19)22-9)12-10(15-5)11(14)16-6(2)17-12/h7-9,19-20H,3-4H2,1-2H3,(H2,14,16,17)/t7-,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2986 kcal/mol

Physical Properties
Molecular Weight: 307.31 g/mol	logS: -1.30027	SlogP: -0.72558	Reactive groups: 0

Topological Properties
Globularity: 0.0570049	Sterimol/B1: 2.30251	Sterimol/B2: 3.0827	Sterimol/B3: 3.1924
Sterimol/B4: 8.7369	Sterimol/L: 12.6954

Surface and Volume Properties
Accessible surface: 505.347	Positive charged surface: 377.668	Negative charged surface: 127.68	Volume: 267.75
Hydrophobic surface: 269.219	Hydrophilic surface: 236.128

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