MMsINC Database Search


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MMsINC code: MMs01243092

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncc(nc12)NCCO)C

InChI:

InChI=1/C10H13N5O3/c1-14-8-7(9(17)15(2)10(14)18)13-6(5-12-8)11-3-4-16/h5,16H,3-4H2,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2441 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: 0.421	SlogP: -0.4774	Reactive groups: 0

Topological Properties
Globularity: 0.0207169	Sterimol/B1: 2.05411	Sterimol/B2: 2.63448	Sterimol/B3: 2.68653
Sterimol/B4: 7.09591	Sterimol/L: 13.95

Surface and Volume Properties
Accessible surface: 452.284	Positive charged surface: 367.182	Negative charged surface: 85.1016	Volume: 220.5
Hydrophobic surface: 259.232	Hydrophilic surface: 193.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.