MMsINC Database Search


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MMsINC code: MMs00070850

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

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

InChI:

InChI=1/C11H15N5O2/c1-5-6-16-7-8(12-10(16)14(2)3)15(4)11(18)13-9(7)17/h5H,1,6H2,2-4H3,(H,13,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3981 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.8197	SlogP: 0.7011	Reactive groups: 0

Topological Properties
Globularity: 0.135783	Sterimol/B1: 2.78541	Sterimol/B2: 2.98748	Sterimol/B3: 4.22584
Sterimol/B4: 6.50221	Sterimol/L: 12.0031

Surface and Volume Properties
Accessible surface: 453.572	Positive charged surface: 353.697	Negative charged surface: 99.8751	Volume: 233.875
Hydrophobic surface: 281.176	Hydrophilic surface: 172.396

Pharmacophoric Properties
Hydrogen bond donors: 1	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.