MMsINC Database Search


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MMsINC code: MMs02283948

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O1CCN(CC1)Cc1cnc(nc1-c1ccccc1O)N

InChI:

InChI=1/C15H18N4O2/c16-15-17-9-11(10-19-5-7-21-8-6-19)14(18-15)12-3-1-2-4-13(12)20/h1-4,9,20H,5-8,10H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4841 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -2.80652	SlogP: 1.53	Reactive groups: 0

Topological Properties
Globularity: 0.289303	Sterimol/B1: 2.57758	Sterimol/B2: 3.01267	Sterimol/B3: 5.13839
Sterimol/B4: 7.75013	Sterimol/L: 12.922

Surface and Volume Properties
Accessible surface: 491.942	Positive charged surface: 377.666	Negative charged surface: 111.795	Volume: 273.125
Hydrophobic surface: 334.781	Hydrophilic surface: 157.161

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

MMs02283949
NCID-ZINC01641956