MMsINC Database Search


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MMsINC code: MMs00318742

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(N)c1ccc(N)cc1N1CCCC1

InChI:

InChI=1/C11H15N3O/c12-8-3-4-9(11(13)15)10(7-8)14-5-1-2-6-14/h3-4,7H,1-2,5-6,12H2,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.683 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -1.83767	SlogP: 0.9679	Reactive groups: 0

Topological Properties
Globularity: 0.123534	Sterimol/B1: 3.34741	Sterimol/B2: 3.41098	Sterimol/B3: 4.09263
Sterimol/B4: 6.48107	Sterimol/L: 10.5919

Surface and Volume Properties
Accessible surface: 403.778	Positive charged surface: 301.619	Negative charged surface: 102.159	Volume: 201.5
Hydrophobic surface: 239.425	Hydrophilic surface: 164.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.