MMsINC Database Search


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MMsINC code: MMs03431380

Type: Neutral
Formula: C₁₂H₁₃N₅O₃

SMILES:

O1C(C)C(O)C(O)C1n1c2N=Cn3c(ncc3)-c2nc1

InChI:

InChI=1/C12H13N5O3/c1-6-8(18)9(19)12(20-6)17-5-14-7-10-13-2-3-16(10)4-15-11(7)17/h2-6,8-9,12,18-19H,1H3/t6-,8+,9+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.275 kcal/mol

Physical Properties
Molecular Weight: 275.268 g/mol	logS: -1.99812	SlogP: 0.0027	Reactive groups: 0

Topological Properties
Globularity: 0.0663595	Sterimol/B1: 2.52413	Sterimol/B2: 3.08595	Sterimol/B3: 4.51739
Sterimol/B4: 4.74576	Sterimol/L: 15.2747

Surface and Volume Properties
Accessible surface: 472.503	Positive charged surface: 352.523	Negative charged surface: 119.98	Volume: 239.625
Hydrophobic surface: 268.526	Hydrophilic surface: 203.977

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.