MMsINC Database Search


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MMsINC code: MMs02291515

Type: Neutral
Formula: C₁₁H₁₅N₅O

SMILES:

O=C1NC(=Nc2n(cnc12)C1CCCCC1)N

InChI:

InChI=1/C11H15N5O/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H3,12,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.09177 kcal/mol

Physical Properties
Molecular Weight: 233.275 g/mol	logS: -2.57221	SlogP: 1.1734	Reactive groups: 0

Topological Properties
Globularity: 0.105506	Sterimol/B1: 2.22351	Sterimol/B2: 3.62346	Sterimol/B3: 3.62581
Sterimol/B4: 6.48834	Sterimol/L: 12.773

Surface and Volume Properties
Accessible surface: 431.159	Positive charged surface: 318.271	Negative charged surface: 112.888	Volume: 218.125
Hydrophobic surface: 246.676	Hydrophilic surface: 184.483

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.