MMsINC Database Search


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MMsINC code: MMs02201766

Type: Neutral
Formula: C₁₀H₁₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C)NCC=C)C

InChI:

InChI=1/C10H13N5O2/c1-4-5-11-9-12-7-6(14(9)2)8(16)13-10(17)15(7)3/h4H,1,5H2,2-3H3,(H,11,12)(H,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.6133 kcal/mol

Physical Properties
Molecular Weight: 235.247 g/mol	logS: -1.68875	SlogP: 0.6768	Reactive groups: 0

Topological Properties
Globularity: 0.0305794	Sterimol/B1: 2.08762	Sterimol/B2: 2.69462	Sterimol/B3: 2.73114
Sterimol/B4: 7.51371	Sterimol/L: 14.1083

Surface and Volume Properties
Accessible surface: 448.33	Positive charged surface: 325.31	Negative charged surface: 123.02	Volume: 216.125
Hydrophobic surface: 233.659	Hydrophilic surface: 214.671

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.