MMsINC Database Search


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MMsINC code: MMs00025146

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2554 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -1.06997	SlogP: -1.6911	Reactive groups: 0

Topological Properties
Globularity: 0.0872753	Sterimol/B1: 2.56312	Sterimol/B2: 3.61916	Sterimol/B3: 4.02431
Sterimol/B4: 5.81235	Sterimol/L: 13.6284

Surface and Volume Properties
Accessible surface: 453.402	Positive charged surface: 332.794	Negative charged surface: 120.608	Volume: 223.125
Hydrophobic surface: 173.816	Hydrophilic surface: 279.586

Pharmacophoric Properties
Hydrogen bond donors: 4	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.