MMsINC Database Search


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MMsINC code: MMs03130711

Type: Neutral
Formula: C₁₂H₁₃N₅O₃

SMILES:

O1C(CO)C(O)CC1n1c2N=Cn3c(ncc3)-c2nc1

InChI:

InChI=1/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9536 kcal/mol

Physical Properties
Molecular Weight: 275.268 g/mol	logS: -1.87268	SlogP: 0.0043	Reactive groups: 0

Topological Properties
Globularity: 0.0478069	Sterimol/B1: 2.79309	Sterimol/B2: 2.84332	Sterimol/B3: 3.87684
Sterimol/B4: 5.13206	Sterimol/L: 14.6458

Surface and Volume Properties
Accessible surface: 471.285	Positive charged surface: 347.241	Negative charged surface: 124.044	Volume: 237.625
Hydrophobic surface: 256.645	Hydrophilic surface: 214.64

Pharmacophoric Properties
Hydrogen bond donors: 2	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.